2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-phenylacetic acid

• ChemBase ID: 808963
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(C(=O)O)(c1ccccc1)N1CCC(CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-14-9-11-20(12-10-14)15(16(21)22)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: UPZMQRZINKLLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-phenylacetic acid
• IUPAC Traditional name: {4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}(phenyl)acetic acid
• Synonyms: (4-N-BOC-AMINO-PIPERIDIN-1-YL)-PHENYL-ACETIC ACID

Database IDs

• CAS Number: 886363-59-3

CALCULATED PROPERTIES

• Acid pKa: 1.2938461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42145097
• LogD (pH = 7.4): -0.42883027
• Log P: -0.42143422
• Molar Refractivity: 90.6854 cm^3
• Polarizability: 35.646694 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%