(1R,3S)-3-benzamidocyclohexyl benzoate

• ChemBase ID: 160959
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: C1CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N[C@H]1CCC[C@H](C1)OC(=O)c1ccccc1
• InChI: InChI=1S/C20H21NO3/c22-19(15-8-3-1-4-9-15)21-17-12-7-13-18(14-17)24-20(23)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H,21,22)/t17-,18+/m0/s1
• InChIKey: IADWFZWQXGGJQZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-benzamidocyclohexyl benzoate
• IUPAC Traditional name: (1R,3S)-3-benzamidocyclohexyl benzoate
• Synonyms: rac-cis-[3-Benzoyloxycyclohexyl]benzamide

Database IDs

• PubChem SID: 162255094
• PubChem CID: 71313556

CALCULATED PROPERTIES

• Acid pKa: 15.096933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.882619
• LogD (pH = 7.4): 3.88262
• Log P: 3.88262
• Molar Refractivity: 92.4952 cm^3
• Polarizability: 35.6516 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White Solid