1-{[(tert-butoxy)carbonyl]amino}cyclopent-3-ene-1-carboxylic acid

• ChemBase ID: 813186
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C1(CC=CC1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CC=CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-11(8(13)14)6-4-5-7-11/h4-5H,6-7H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: XAUHKCBBMAAOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}cyclopent-3-ene-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]cyclopent-3-ene-1-carboxylic acid
• Synonyms: 1-(TERT-BUTOXYCARBONYLAMINO)CYCLOPENT-3-ENECARBOXYLIC ACID

Database IDs

• CAS Number: 213316-20-2

CALCULATED PROPERTIES

• Acid pKa: 3.9429297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0012038685
• LogD (pH = 7.4): -1.6253346
• Log P: 1.5655491
• Molar Refractivity: 58.446 cm^3
• Polarizability: 22.50623 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%