tert-butyl N-(3-hydroxy-3-phenylpropyl)carbamate

• ChemBase ID: 293666
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: O=C(OC(C)(C)C)NCCC(O)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(c1ccccc1)O
• InChI: InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-10-9-12(16)11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)
• InChIKey: UHMCJSCAZCSSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxy-3-phenylpropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxy-3-phenylpropyl)carbamate
• Synonyms: tert-Butyl (3-hydroxy-3-phenylpropyl)carbamate

Database IDs

• CAS Number: 257892-43-6
• MDL Number: MFCD09026397
• PubChem SID: 180679197
• PubChem CID: 15431788

CALCULATED PROPERTIES

• Acid pKa: 14.417904
• 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: 27.576143 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%