tert-butyl N-[(1R)-1-(benzylcarbamoyl)-2-hydroxyethyl]carbamate

• ChemBase ID: 52999
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)([C@H](NC(=O)OC(C)(C)C)CO)NCc1ccccc1
• Canonical SMILES: OC[C@H](C(=O)NCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-12(10-18)13(19)16-9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,16,19)(H,17,20)/t12-/m1/s1
• InChIKey: CTFYHNRRPGOYJS-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-(benzylcarbamoyl)-2-hydroxyethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-(benzylcarbamoyl)-2-hydroxyethyl]carbamate
• Synonyms: Boc-D-Serine Benzylamide

Database IDs

• MDL Number: MFCD17011844
• PubChem SID: 162057762
• PubChem CID: 46223140

CALCULATED PROPERTIES

• Acid pKa: 13.40418
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0076827
• LogD (pH = 7.4): 1.0076823
• Log P: 1.0076827
• Molar Refractivity: 78.2455 cm^3
• Polarizability: 30.657959 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%