methyl (2R)-2-[(4-carbamoylpiperidine-1-carbonyl)amino]-3-phenylpropanoate

• ChemBase ID: 196231
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)N[C@@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H23N3O4/c1-24-16(22)14(11-12-5-3-2-4-6-12)19-17(23)20-9-7-13(8-10-20)15(18)21/h2-6,13-14H,7-11H2,1H3,(H2,18,21)(H,19,23)/t14-/m1/s1
• InChIKey: MCZCOXACNZKMEH-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(4-carbamoylpiperidine-1-carbonyl)amino]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-(4-carbamoylpiperidine-1-carbonylamino)-3-phenylpropanoate

Database IDs

• PubChem SID: 164252141
• PubChem CID: 907299

CALCULATED PROPERTIES

• Acid pKa: 14.6953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42232993
• LogD (pH = 7.4): 0.42233032
• Log P: 0.42233035
• Molar Refractivity: 88.0034 cm^3
• Polarizability: 34.218918 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds