benzyl N-[(2R)-1-(5-methoxypyridin-3-yl)-1-oxopropan-2-yl]carbamate

• ChemBase ID: 802505
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: N(C(=O)OCc1ccccc1)[C@@H](C(=O)c1cncc(c1)OC)C
• Canonical SMILES: COc1cncc(c1)C(=O)[C@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C17H18N2O4/c1-12(16(20)14-8-15(22-2)10-18-9-14)19-17(21)23-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m1/s1
• InChIKey: IZLRLTLZPKSCPX-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2R)-1-(5-methoxypyridin-3-yl)-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2R)-1-(5-methoxypyridin-3-yl)-1-oxopropan-2-yl]carbamate
• Synonyms: BENZYL [(1R)-2-(5-METHOXYPYRIDIN-3-YL)-1-METHYL-2-OXOETHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.046468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.959763
• LogD (pH = 7.4): 1.9627557
• Log P: 1.9627949
• Molar Refractivity: 84.3007 cm^3
• Polarizability: 32.717438 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%