methyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 180508
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: [C@@H]1(CC[C@@H](CC1)CN)C(=O)OC.Cl
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)C(=O)OC.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h7-8H,2-6,10H2,1H3;1H/t7-,8-
• InChIKey: PZPSRTWFJCGJLP-KMMPGQJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylate hydrochloride
• Synonyms: Methyl trans-4-(aminomethyl)cyclohexanecarboxylate Hydrochloride

Database IDs

• CAS Number: 29275-88-5
• PubChem SID: 164236418
• PubChem CID: 12721445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.166826
• LogD (pH = 7.4): -1.7559041
• Log P: 0.85746294
• Molar Refractivity: 46.6728 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true