2-[(tert-butoxy)carbonyl]-2H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid

• ChemBase ID: 280890
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: n1(C(=O)OC(C)(C)C)cc2c(c1)CC(C(=O)O)C2
• Canonical SMILES: O=C(n1cc2c(c1)CC(C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h6-8H,4-5H2,1-3H3,(H,15,16)
• InChIKey: DOHVKLVBXFLLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-2H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid
• Synonyms: 2-(tert-butoxycarbonyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09971749
• PubChem SID: 180666421
• PubChem CID: 15814436

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.2904537
• LogD (pH = 7.4): -1.0970467
• Log P: 2.27662
• Molar Refractivity: 64.6374 cm^3
• Polarizability: 25.181017 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.505729
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%