2-{[(tert-butoxy)carbonyl]amino}-5-(4-chlorophenyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 811294
• Molecular Formular: C18H24ClNO4
• Molecular Mass: 353.84046
• Monoisotopic Mass: 353.13938593
• SMILES: C1(C(CCC(C1)c1ccc(cc1)Cl)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(CC1C(=O)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClNO4/c1-18(2,3)24-17(23)20-15-9-6-12(10-14(15)16(21)22)11-4-7-13(19)8-5-11/h4-5,7-8,12,14-15H,6,9-10H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: YCOKHLLBKVPWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5-(4-chlorophenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-(4-chlorophenyl)cyclohexane-1-carboxylic acid
• Synonyms: CIS-2-TERT-BUTOXYCARBONYLAMINO-TRANS-5-(4-CHLORO-PHENYL)-CYCLOHEXANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.4088583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9460135
• LogD (pH = 7.4): 1.188271
• Log P: 4.069429
• Molar Refractivity: 91.3403 cm^3
• Polarizability: 36.0207 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%