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.

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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

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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

3-Aminocyclopentane-1-carboxylic 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-Diethoxypropiononitrile2032-34-0 N-(2-Hydroxypropyl)methacrylamide21442-01-3

Elsewhere

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