tert-butyl N-[(1S,2S)-2-hydroxy-1-(methoxycarbamoyl)propyl]carbamate

• ChemBase ID: 170780
• Molecular Formular: C10H20N2O5
• Molecular Mass: 248.2762
• Monoisotopic Mass: 248.13722175
• SMILES: [C@@H]([C@@H](O)C)(NC(=O)OC(C)(C)C)C(=O)NOC
• Canonical SMILES: CONC(=O)[C@H]([C@@H](O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O5/c1-6(13)7(8(14)12-16-5)11-9(15)17-10(2,3)4/h6-7,13H,1-5H3,(H,11,15)(H,12,14)/t6-,7-/m0/s1
• InChIKey: UEBVZIJDUYDSQF-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S,2S)-2-hydroxy-1-(methoxycarbamoyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S,2S)-2-hydroxy-1-(methoxycarbamoyl)propyl]carbamate
• Synonyms: [S-(R*,R*)]-[2-Hydroxy-1-[(methoxyamino)carbonyl]propyl]-carbamic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 80543-39-1
• PubChem SID: 164226690
• PubChem CID: 18598710

CALCULATED PROPERTIES

• Acid pKa: 4.678307
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7871711
• LogD (pH = 7.4): -1.0857122
• Log P: -0.1491125
• Molar Refractivity: 59.4019 cm^3
• Polarizability: 23.721674 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Oil