ethyl (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylate

• ChemBase ID: 65919
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: [C@H]1([C@H](O1)C(=O)OCC)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)[C@H]1O[C@@H]1C(=O)OCC
• InChI: InChI=1S/C9H15NO4/c1-3-5-10-8(11)6-7(14-6)9(12)13-4-2/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m0/s1
• InChIKey: IBSTYRCPQIKIOU-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylate
• IUPAC Traditional name: ethyl (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylate
• Synonyms: (2S,3S)-Ethyl 3-(propylcarbamoyl)-oxirane-2-carboxylate

Database IDs

• CAS Number: 334772-27-9
• MDL Number: MFCD21648268
• PubChem SID: 162031658
• PubChem CID: 59805896

CALCULATED PROPERTIES

• Acid pKa: 13.298741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13166949
• LogD (pH = 7.4): 0.13166896
• Log P: 0.13166949
• Molar Refractivity: 48.2125 cm^3
• Polarizability: 19.348028 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%