Basic Description

Synonyms	Methyl 3-azabicyclo[3.1.1]heptane-6-carboxylate \| 1363381-51-4 \| 3-Azabicyclo[3.1.1]heptane-6-carboxylic acid, methyl ester \| SCHEMBL16920614 \| DTXSID301194394 \| AKOS025289526 \| CS-0049124 \| P19391 \| Methyl3-azabicyclo[3.1.1]heptane-6-carboxylate \| A886765
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Piperidines
    - Subclass Piperidinecarboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Piperidines
Subclass	Piperidinecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Piperidinecarboxylic acids
Alternative Parents	Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Piperidinecarboxylic acid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
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	methyl 3-azabicyclo[3.1.1]heptane-6-carboxylate
INCHI	InChI=1S/C8H13NO2/c1-11-8(10)7-5-2-6(7)4-9-3-5/h5-7,9H,2-4H2,1H3
InChIKey	PPFNTLCZEGSHSC-UHFFFAOYSA-N
Smiles	COC(=O)C1C2CC1CNC2

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	155.190 g/mol
XLogP3	0.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	155.095 Da
Monoisotopic Mass	155.095 Da
Topological Polar Surface Area	38.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	171.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Documents & Articles

Cyclic isomers--Azabicyclic molecular building blocks to aid drug design

Categories: Technical articles

Tags:

Building Blocks Heterocyclic Building Blocks Cyclic Isomer 3-azabicyclo[3.1.1]heptanes BCHP

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methyl 3-azabicyclo[3.1.1]heptane-6-carboxylate - 97%, high purity