tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate

• ChemBase ID: 162478
• Molecular Formular: C9H17Cl2NO3
• Molecular Mass: 258.14218
• Monoisotopic Mass: 257.05854877
• SMILES: [C@@H]([C@@H](CCl)O)(CCl)NC(=O)OC(C)(C)C
• Canonical SMILES: ClC[C@@H]([C@@H](CCl)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17Cl2NO3/c1-9(2,3)15-8(14)12-6(4-10)7(13)5-11/h6-7,13H,4-5H2,1-3H3,(H,12,14)/t6-,7+/m0/s1
• InChIKey: QCTWDRAREHUMBH-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
• Synonyms: [(1R,2S)-3-Chloro-1-(chloromethyl)-2-hydroxypropyl]carbamic Acid 1,1-Dimethylethyl Ester; 2R-(t-Boc)amino-1,4-dichloro-3S-hydroxybutane

Database IDs

• CAS Number: 326479-99-6
• PubChem SID: 162256613
• PubChem CID: 11368909

CALCULATED PROPERTIES

• Acid pKa: 12.357966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6250503
• LogD (pH = 7.4): 1.6250461
• Log P: 1.6250503
• Molar Refractivity: 59.1111 cm^3
• Polarizability: 23.648733 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid