benzyl N-[(1S,2S)-1-carbamoyl-2-hydroxypropyl]carbamate

• ChemBase ID: 796404
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: N(C(=O)OCc1ccccc1)[C@@H]([C@H](C)O)C(=O)N
• Canonical SMILES: C[C@@H]([C@@H](C(=O)N)NC(=O)OCc1ccccc1)O
• InChI: InChI=1S/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)/t8-,10-/m0/s1
• InChIKey: PYZXYZOBPGPOFQ-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S,2S)-1-carbamoyl-2-hydroxypropyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S,2S)-1-carbamoyl-2-hydroxypropyl]carbamate
• Synonyms: Benzyl (2R,3S)-(1-carbamoyl-2-hydroxypropyl)carbamate

Database IDs

• CAS Number: 49705-98-8

CALCULATED PROPERTIES

• Acid pKa: 13.198263
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.14662197
• LogD (pH = 7.4): 0.14662138
• Log P: 0.14662199
• Molar Refractivity: 63.962 cm^3
• Polarizability: 25.160366 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%