tert-butyl N-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamate

• ChemBase ID: 112956
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: c1(sc2c(c1)CCC2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1sc2c(c1)CCC2
• InChI: InChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)13-10-7-8-5-4-6-9(8)16-10/h7H,4-6H2,1-3H3,(H,13,14)
• InChIKey: LLIIQRRYFRWRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamate
• Synonyms: tert-butyl N-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}carbamate

Database IDs

• MDL Number: MFCD19381755
• PubChem SID: 162097829
• PubChem CID: 66545155

CALCULATED PROPERTIES

• Acid pKa: 11.657041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9707696
• LogD (pH = 7.4): 3.970747
• Log P: 3.97077
• Molar Refractivity: 65.4352 cm^3
• Polarizability: 24.74058 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 121 °C

Product Information

• Purity: >95%