Cyclohexanecarboxylic acid, 2-(acetylamino)-, methyl ester, trans-(9CI)
Basic information
- CAS
193635-13-1- Standard SMILES
COC(=O)[C@@H]1CCCC[C@H]1NC(C)=O- InChIKey
BDHJVDJFIYEXFN-RKDXNWHRSA-N- Molecular formula
- C10H17NO3
- Average molar mass
- 199.25 g/mol
Names & identifiers
- Preferred name
- Cyclohexanecarboxylic acid, 2-(acetylamino)-, methyl ester, trans-(9CI)
- IUPAC
- trans-methyl (1R,2R)-2-acetamidocyclohexane-1-carboxylate
- English name
- Cyclohexanecarboxylic acid, 2-(acetylamino)-, methyl ester, trans- (9CI)
- Molecular formula
- C10H17NO3
- Molecular weight
- 199.25
Names & synonyms
193635-13-1Cyclohexanecarboxylic acid, 2-(acetylamino)-, methyl ester, trans- (9CI)methyl (1R,2R)-2-acetamidocyclohexane-1-carboxylateCyclohexanecarboxylic acid, 2-(acetylamino)-, methyl ester, (1R,2R)-rel-
Database identifiers
- CAS
193635-13-1
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Boiling point
- 350.444 · 350.444±31.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.078 · 1.078±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.51 · 15.510±0.40(predicted)
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Compound notes
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