benzyl N-[(2S)-1-oxo-1-(pyridin-3-yl)propan-2-yl]carbamate

• ChemBase ID: 802504
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)c1cnccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)c1cccnc1)C)OCc1ccccc1
• InChI: InChI=1S/C16H16N2O3/c1-12(15(19)14-8-5-9-17-10-14)18-16(20)21-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m0/s1
• InChIKey: PFVZSJAZBWIBCC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-oxo-1-(pyridin-3-yl)propan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-oxo-1-(pyridin-3-yl)propan-2-yl]carbamate
• Synonyms: BENZYL [(1S)-1-METHYL-2-OXO-2-PYRIDIN-3-YLETHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.167816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1138165
• LogD (pH = 7.4): 2.120381
• Log P: 2.1204662
• Molar Refractivity: 77.8375 cm^3
• Polarizability: 30.184464 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%