tert-butyl N-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamate

• ChemBase ID: 148125
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C=O
• Canonical SMILES: O=C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m1/s1
• InChIKey: ZJTYRNPLVNMVPQ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamate
• Synonyms: (R)-(+)-2-(tert-Butoxycarbonylamino)-3-phenylpropanal; N-Boc-D-phenylalaninal; (R)-(+)-2-(叔丁氧羰基氨基)-3-苯基丙醛; N-Boc-D-苯丙氨醛

Database IDs

• CAS Number: 77119-85-8
• MDL Number: MFCD00274187
• PubChem SID: 162242302; 24870580
• PubChem CID: 7020444

CALCULATED PROPERTIES

• Acid pKa: 13.766864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.411096
• LogD (pH = 7.4): 2.411096
• Log P: 2.411096
• Molar Refractivity: 69.0639 cm^3
• Polarizability: 27.034893 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89 °C(lit.)
• Optical Rotation: [α]20/D +45°, c = 0.5 in methanol

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2CH[NHCO2C(CH3)3]CHO

DETAILS

Sigma Aldrich - 469289

Packaging
1 g in glass bottle