tert-butyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate

• ChemBase ID: 52969
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(C[C@@H](c1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OCC[C@@H](c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)/t12-/m0/s1
• InChIKey: SMEMODSNLZWKBF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate
• Synonyms: (S)-N-Boc-3-amino-3-phenyl-propan-1-ol; (S)-Boc-3-Amino-3-phenylpropan-1-ol

Database IDs

• CAS Number: 718611-17-7
• MDL Number: MFCD09025325
• PubChem SID: 162057732
• PubChem CID: 7172194

CALCULATED PROPERTIES

• Acid pKa: 14.390169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0207365
• LogD (pH = 7.4): 2.0207365
• Log P: 2.0207365
• Molar Refractivity: 70.2323 cm^3
• Polarizability: 27.577805 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%