tert-butyl N-(1-hydroxy-3-phenylpropan-2-yl)carbamate

• ChemBase ID: 288324
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: O=C(OC(C)(C)C)NC(Cc1ccccc1)CO
• Canonical SMILES: OCC(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)
• InChIKey: LDKDMDVMMCXTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
• Synonyms: tert-Butyl (1-hydroxy-3-phenylpropan-2-yl)carbamate; Boc-D-Phe-ol; (R)-(+)-(tert-Butoxycarbonylamino)-3-phenyl-1-propanol; N-Boc-D-phenylalaninol; (S)-(-)-(tert-Butoxycarbonylamino)-3-phenyl-1-propanol; Boc-Phe-ol; N-Boc-L-phenylalaninol; N-Boc-D-苯基丙氨酸醇; N-Boc-L-氨基丙醇

Database IDs

• CAS Number: 66605-57-0; 145149-48-0; 106454-69-7
• MDL Number: MFCD01457313; MFCD00076976; MFCD00216472
• Beilstein Number: 3652004
• PubChem SID: 180673855
• PubChem CID: 545866

CALCULATED PROPERTIES

• Acid pKa: 14.370082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2494378
• LogD (pH = 7.4): 2.2494378
• Log P: 2.2494378
• Molar Refractivity: 70.1219 cm^3
• Polarizability: 27.580263 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C; 95-98°C
• Optical Rotation: -27 (c=1 in methanol)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%; 99%