(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2-aminobenzoate

• ChemBase ID: 119851
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: C(=O)(c1c(N)cccc1)O[C@H]1[C@H](CC[C@H](C1)C)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)c1ccccc1N)C(C)C
• InChI: InChI=1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3/t12-,13-,16-/m1/s1
• InChIKey: SOXAGEOHPCXXIO-XJKCOSOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2-aminobenzoate
• IUPAC Traditional name: (1R,2R,5R)-2-isopropyl-5-methylcyclohexyl 2-aminobenzoate
• Synonyms: (1R,2R,5R)-2-isopropyl-5-methylcyclohexyl 2-aminobenzoate

Database IDs

• PubChem SID: 162107943
• PubChem CID: 7059573

CALCULATED PROPERTIES

• Acid pKa: 19.39169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9803867
• LogD (pH = 7.4): 4.9806437
• Log P: 4.980647
• Molar Refractivity: 81.9677 cm^3
• Polarizability: 31.736996 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true