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cis-1-benzyl-4-methoxycarbonyl-pyrrolidine-3-carboxylic acid - 97%, high purity , CAS No.165036-59-9

COA

Grade & Purity:

≥97%

Cas Number: 165036-59-9
Molecular Weight: 263.29
MDL number: MFCD09965876
PubChem CID: 26188810

In stock

Item Number

C630139

Grouped product items
SKU	Size	Availability	Price
C630139-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$89.90
C630139-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$269.90
C630139-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$469.90

Basic Description

Synonyms	2095396-47-5 \| BB 0261769 \| 2361921-04-0 \| AS-77078 \| SCHEMBL9112639 \| MFCD09965876 \| (cis-racemic)-1-Benzylpyrrolidine-3,4-dicarboxylic acid monomethyl ester \| (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid \| 3,4-Pyrrolidinedicarboxylic
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrrolidines
    - Subclass Pyrrolidine carboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolidines
Subclass	Pyrrolidine carboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyrrolidine carboxylic acids
Alternative Parents	Phenylmethylamines Benzylamines Aralkylamines Dicarboxylic acids and derivatives N-alkylpyrrolidines Quaternary ammonium salts Methyl esters Trialkylamines Carboxylic acid salts Carboxylic acids Azacyclic compounds Organic salts Carbonyl compounds Organic zwitterions Hydrocarbon derivatives Organic oxides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzylamine - Phenylmethylamine - Pyrrolidine carboxylic acid - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - N-alkylpyrrolidine - Benzenoid - Methyl ester - Quaternary ammonium salt - Tertiary aliphatic amine - Carboxylic acid ester - Carboxylic acid salt - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Amine - Carbonyl group - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid
INCHI	InChI=1S/C14H17NO4/c1-19-14(18)12-9-15(8-11(12)13(16)17)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKey	YCRKEXYTCFTDDC-NWDGAFQWSA-N
Smiles	COC(=O)C1CN(CC1C(=O)O)CC2=CC=CC=C2
Isomeric SMILES	COC(=O)[C@@H]1CN(C[C@@H]1C(=O)O)CC2=CC=CC=C2
Alternate CAS	2095396-47-5
PubChem CID	26188810
Molecular Weight	263.29

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	263.290 g/mol
XLogP3	-1.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	263.116 Da
Monoisotopic Mass	263.116 Da
Topological Polar Surface Area	66.800 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	338.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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