methyl 3-{[(tert-butoxy)carbonyl]amino}thiophene-2-carboxylate

• ChemBase ID: 58070
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: s1c(c(cc1)NC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO4S/c1-11(2,3)16-10(14)12-7-5-6-17-8(7)9(13)15-4/h5-6H,1-4H3,(H,12,14)
• InChIKey: JEMOHNKXRFEUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(tert-butoxy)carbonyl]amino}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(tert-butoxycarbonyl)amino]thiophene-2-carboxylate
• Synonyms: Methyl 3-[(tert-butoxycarbonyl)amino]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01763684
• PubChem SID: 162062833
• PubChem CID: 18925408

CALCULATED PROPERTIES

• Acid pKa: 11.844292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.800565
• LogD (pH = 7.4): 2.8005505
• Log P: 2.8005652
• Molar Refractivity: 65.2654 cm^3
• Polarizability: 24.629963 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false