tert-butyl N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]carbamate

• ChemBase ID: 146055
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: CC(C)(C)OC(=O)N[C@H](CO)COCc1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)OC(C)(C)C)COCc1ccccc1
• InChI: InChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-13(9-17)11-19-10-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3,(H,16,18)/t13-/m1/s1
• InChIKey: MSIDLARYVJJEQY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1-(benzyloxy)-3-hydroxypropan-2-yl]carbamate
• Synonyms: (R)-(+)-3-Benzyloxy-2-(tert-butoxycarbonylamino)-1-propanol; (R)-(+)-3-Benzyloxy-2-(Boc-amino)-1-propanol; (R)-(+)-3-苄氧基-2-(叔丁氧羰基氨基)-1-丙醇; (R)-(+)-3-苄氧基-2-(Boc-氨基)-1-丙醇

Database IDs

• CAS Number: 127559-33-5
• MDL Number: MFCD00235944
• PubChem SID: 162240254; 24870928
• PubChem CID: 11065873

CALCULATED PROPERTIES

• Acid pKa: 13.965887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9138012
• LogD (pH = 7.4): 1.9138011
• Log P: 1.9138012
• Molar Refractivity: 76.4104 cm^3
• Polarizability: 30.121725 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69 °C(lit.)
• Optical Rotation: [α]20/D +14°, c = 1 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2OCH2CH[NHCO2C(CH3)3]CH2OH

DETAILS

Sigma Aldrich - 473766

Packaging
5 g in glass bottle