2-{[(tert-butoxy)carbonyl]amino}-2-(cyclopent-3-en-1-yl)acetic acid

• ChemBase ID: 812239
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C(C(=O)O)(C1CC=CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)C1CC=CC1
• InChI: InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9(10(14)15)8-6-4-5-7-8/h4-5,8-9H,6-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: PJFFCGXDTGVCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(cyclopent-3-en-1-yl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](cyclopent-3-en-1-yl)acetic acid
• Synonyms: TERT-BUTOXYCARBONYLAMINO-CYCLOPENT-3-ENYL-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0629554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4152301
• LogD (pH = 7.4): -1.2574838
• Log P: 1.8643711
• Molar Refractivity: 62.8823 cm^3
• Polarizability: 24.33375 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%