benzyl N-[(2S)-3-oxobutan-2-yl]carbamate

• ChemBase ID: 802530
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)C)C
• Canonical SMILES: C[C@@H](C(=O)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO3/c1-9(10(2)14)13-12(15)16-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15)/t9-/m0/s1
• InChIKey: AXDXPDSBSVDTCF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
• Synonyms: BENZYL [(1S)-1-METHYL-2-OXOPROPYL]CARBAMATE

Database IDs

• CAS Number: 114041-76-8

CALCULATED PROPERTIES

• Acid pKa: 13.72872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9135251
• LogD (pH = 7.4): 1.9135249
• Log P: 1.9135251
• Molar Refractivity: 59.7284 cm^3
• Polarizability: 23.35496 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%