tert-butyl N-[(1R)-1-[(5R)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]-2-hydroxyethyl]carbamate

• ChemBase ID: 163141
• Molecular Formular: C10H17ClN2O4
• Molecular Mass: 264.70598
• Monoisotopic Mass: 264.08768471
• SMILES: C1(=NO[C@H](C1)[C@H](NC(=O)OC(C)(C)C)CO)Cl
• Canonical SMILES: OC[C@H]([C@@H]1ON=C(C1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17ClN2O4/c1-10(2,3)16-9(15)12-6(5-14)7-4-8(11)13-17-7/h6-7,14H,4-5H2,1-3H3,(H,12,15)/t6-,7-/m1/s1
• InChIKey: SIXRARYYNKAYNN-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-[(5R)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]-2-hydroxyethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-[(5R)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]-2-hydroxyethyl]carbamate
• Synonyms: N-[(1R)-1-[(5R)-3-Chloro-4,5-dihydro-5-isoxazolyl]-2-hydroxyethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-tert-Butoxycarbonyl (βR,5R)-β-Amino-3-chloro-4,5-dihydro-5-isoxazoleethanol

Database IDs

• PubChem SID: 162257276
• PubChem CID: 71314331

CALCULATED PROPERTIES

• Acid pKa: 12.859488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76028496
• LogD (pH = 7.4): 0.76031023
• Log P: 0.7603119
• Molar Refractivity: 61.402 cm^3
• Polarizability: 24.3935 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B690111

Byproduct of Acivicin synthesis.