(3R,4S)-4-[(ethoxycarbonyl)amino]thiolan-3-yl acetate

• ChemBase ID: 181702
• Molecular Formular: C9H15NO4S
• Molecular Mass: 233.2847
• Monoisotopic Mass: 233.07217897
• SMILES: C(=O)(N[C@H]1[C@@H](OC(=O)C)CSC1)OCC
• Canonical SMILES: CCOC(=O)N[C@@H]1CSC[C@@H]1OC(=O)C
• InChI: InChI=1S/C9H15NO4S/c1-3-13-9(12)10-7-4-15-5-8(7)14-6(2)11/h7-8H,3-5H2,1-2H3,(H,10,12)/t7-,8+/m1/s1
• InChIKey: ZHGFTVVJUYRNOI-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[(ethoxycarbonyl)amino]thiolan-3-yl acetate
• IUPAC Traditional name: (3R,4S)-4-[(ethoxycarbonyl)amino]thiolan-3-yl acetate

Database IDs

• PubChem SID: 164237612
• PubChem CID: 7154829

CALCULATED PROPERTIES

• Acid pKa: 13.827814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40120313
• LogD (pH = 7.4): 0.40120298
• Log P: 0.40120313
• Molar Refractivity: 55.8791 cm^3
• Polarizability: 22.412622 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds