tert-butyl N-[(2R)-1,4-dihydroxybutan-2-yl]carbamate

• ChemBase ID: 287126
• Molecular Formular: C9H19NO4
• Molecular Mass: 205.25146
• Monoisotopic Mass: 205.13140809
• SMILES: OC[C@H](NC(=O)OC(C)(C)C)CCO
• Canonical SMILES: OCC[C@@H](NC(=O)OC(C)(C)C)CO
• InChI: InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)/t7-/m1/s1
• InChIKey: KLRRFBSWOIUAHZ-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1,4-dihydroxybutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1,4-dihydroxybutan-2-yl]carbamate
• Synonyms: (R)-(+)-2-(Boc-Amino)-1,4-butanediol

Database IDs

• CAS Number: 397246-14-9
• MDL Number: MFCD08703679
• PubChem SID: 180672657
• PubChem CID: 11954482

CALCULATED PROPERTIES

• Acid pKa: 14.28455
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3938387
• LogD (pH = 7.4): -0.39383873
• Log P: -0.3938387
• Molar Refractivity: 51.912 cm^3
• Polarizability: 20.523457 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%