2-[(tert-butoxy)carbonyl]-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid

• ChemBase ID: 280892
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: N1(C(=O)OC(C)(C)C)CC2=C(C1)CC(C(=O)O)C2
• Canonical SMILES: O=C(N1CC2=C(C1)CC(C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h8H,4-7H2,1-3H3,(H,15,16)
• InChIKey: LNPSYPDAAAHAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-1H,3H,4H,5H,6H-cyclopenta[c]pyrrole-5-carboxylic acid
• Synonyms: 2-(tert-butoxycarbonyl)-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09971751
• PubChem SID: 180666423
• PubChem CID: 25324777

CALCULATED PROPERTIES

• Acid pKa: 3.8334088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53361994
• LogD (pH = 7.4): -2.1104054
• Log P: 1.1363151
• Molar Refractivity: 65.6408 cm^3
• Polarizability: 25.450031 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.381

Product Information

• Purity: 95%