benzyl N-[(1S)-2-hydroxy-1-(methylcarbamoyl)ethyl]carbamate

• ChemBase ID: 53039
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: OC[C@@H](C(=O)NC)NC(=O)OCc1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)NC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H16N2O4/c1-13-11(16)10(7-15)14-12(17)18-8-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,13,16)(H,14,17)/t10-/m0/s1
• InChIKey: RQLHVJRXJOFWQW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-2-hydroxy-1-(methylcarbamoyl)ethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-2-hydroxy-1-(methylcarbamoyl)ethyl]carbamate
• Synonyms: (S)-Benzyl 3-hydroxy-1-(methylamino)-1-oxopropan-2-ylcarbamate

Database IDs

• CAS Number: 19647-68-8
• MDL Number: MFCD17011849
• PubChem SID: 162057802
• PubChem CID: 49757983

CALCULATED PROPERTIES

• Acid pKa: 13.219506
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.04627698
• LogD (pH = 7.4): -0.04627756
• Log P: -0.04627697
• Molar Refractivity: 64.4399 cm^3
• Polarizability: 25.160366 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%