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(3S,4R)-1-tert-butoxycarbonyl-4-phenyl-pyrrolidine-3-carboxylic acid - 97%, high purity , CAS No.884048-45-7

COA

Grade & Purity:

≥97%

Cas Number: 884048-45-7
Molecular Weight: 291.34
EC Number: 846-484-4
MDL number: MFCD06796141
PubChem CID: 2762094

In stock

Item Number

T638422

Grouped product items
SKU	Size	Availability	Price	Qty
T638422-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,867.90

Basic Description

Synonyms	(3S,4R)-1-(tert-Butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylicacid \| A815933 \| SCHEMBL1254780 \| Boc-trans-DL-beta-Pro-4-(phenyl)-OH \| Boc-(+/-)-trans-4-Phenyl-pyrrolidine-3-carboxylic acid \| CS-0162315 \| (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-ph
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrrolidines
    - Subclass Phenylpyrrolidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolidines
Subclass	Phenylpyrrolidines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrrolidines
Alternative Parents	Pyrrolidine carboxylic acids Benzene and substituted derivatives Pyrroles Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	3-phenylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Pyrrole - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. 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	(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
INCHI	InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKey	KEWYECRQALNJJM-QWHCGFSZSA-N
Smiles	CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=CC=C2
Isomeric SMILES	CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)C2=CC=CC=C2
Alternate CAS	221142-28-5
Molecular Weight	291.34
Reaxy-Rn	33078349
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33078349&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	291.340 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	291.147 Da
Monoisotopic Mass	291.147 Da
Topological Polar Surface Area	66.800 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	396.000
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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