2-(4-{[(tert-butoxy)carbonyl]amino}-2-oxopyrrolidin-1-yl)acetic acid

• ChemBase ID: 796031
• Molecular Formular: C11H18N2O5
• Molecular Mass: 258.27102
• Monoisotopic Mass: 258.12157169
• SMILES: C(C(=O)O)N1C(=O)CC(C1)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CN1CC(CC1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)12-7-4-8(14)13(5-7)6-9(15)16/h7H,4-6H2,1-3H3,(H,12,17)(H,15,16)
• InChIKey: OSDJTBDQUFFDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}-2-oxopyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: {4-[(tert-butoxycarbonyl)amino]-2-oxopyrrolidin-1-yl}acetic acid
• Synonyms: 2-(4-(tert-butoxycarbonylamino)-2-oxopyrrolidin-1-yl)acetic acid

Database IDs

• CAS Number: 132757-20-1

CALCULATED PROPERTIES

• Acid pKa: 3.2793672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6141489
• LogD (pH = 7.4): -3.8421204
• Log P: -0.41173047
• Molar Refractivity: 60.9772 cm^3
• Polarizability: 24.06846 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%