tert-butyl N-[(2S,3S)-1-methoxy-2-methyl-4-oxoazetidin-3-yl]carbamate

• ChemBase ID: 173043
• Molecular Formular: C10H18N2O4
• Molecular Mass: 230.26092
• Monoisotopic Mass: 230.12665707
• SMILES: [C@@H]1([C@@H](N(C1=O)OC)C)NC(=O)OC(C)(C)C
• Canonical SMILES: CON1[C@@H](C)[C@@H](C1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O4/c1-6-7(8(13)12(6)15-5)11-9(14)16-10(2,3)4/h6-7H,1-5H3,(H,11,14)/t6-,7-/m0/s1
• InChIKey: PIQQONBHNFGELI-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S,3S)-1-methoxy-2-methyl-4-oxoazetidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S,3S)-1-methoxy-2-methyl-4-oxoazetidin-3-yl]carbamate
• Synonyms: [(2S-trans)-1-Methoxy-2-methyl-4-oxo-3-azetidinyl]-carbamic Acid 1,1-Dimethylethyl Ester; [(2S,3S)-1-Methoxy-2-methyl-4-oxo-3-azetidinyl]-carbamic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 83542-13-6
• PubChem SID: 164228953
• PubChem CID: 15813285

CALCULATED PROPERTIES

• Acid pKa: 12.553446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5931406
• LogD (pH = 7.4): 0.5931377
• Log P: 0.59314066
• Molar Refractivity: 56.0373 cm^3
• Polarizability: 22.332947 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M264530

Aztreonam intermediate.