chempirical

rac-(1R,3S)-3-Aminocyclohexane-1-carboxylic acid

C7H13NO2CAS 81131-40-0143.19 g/mol

Open in Covalent MOL file
H2NOOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C7H13NO2
Molar mass
143.19 g/mol
Exact mass
143.0946 Da
logP
0.59Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
81131-40-0
SMILES
C1C[C@@H](C[C@@H](C1)N)C(=O)O
InChIKey
CKTUXQBZPWBFDX-NTSWFWBYSA-N
InChI
InChI=1S/C7H13NO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6+/m0/s1

Weigh it out

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Names and synonyms

1 names
  • Cyclohexanecarboxylic acid, 3-amino-, (1S-cis)- (9ci)

Work with rac-(1R,3S)-3-Aminocyclohexane-1-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-Aminocyclohexanecarboxylic acid25912-50-9Stereo not defined

Similar compounds

(1S,3R)-3-Aminocyclopentanecarboxylic acid71830-07-478 % similar (1R,3S)-3-Aminocyclopentanecarboxylic acid71830-08-578 % similar 3-Aminocyclopentanecarboxylic acid89614-96-078 % similar cis-1,3-Cyclohexanedicarboxylic acid2305-31-969 % similar 1,3-Cyclohexanedicarboxylic acid3971-31-169 % similar 3-Aminocyclobutane-1-carboxylic acid74316-27-167 % similar Cyclobutanecarboxylic acid3721-95-762 % similar cis-4-Aminocyclohexanecarboxylic acid3685-23-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl (2E)-3-(dimethylamino)-2-propenoate1117-37-9 Isopropyl β-aminocrotonate14205-46-0 2,2-Diethoxy-1-isocyanoethane15586-32-0 Methyl (3R)-3-piperidinecarboxylate164323-85-7 1,4-Dioxa-8-azaspiro[4.5]decane177-11-7 4-Aminocyclohexanecarboxylic acid1776-53-0 3,3-Diethoxypropionitrile2032-34-0 N-(2-Hydroxypropyl)methacrylamide21442-01-3

Elsewhere

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