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

• ChemBase ID: 800391
• Molecular Formular: C11H18N2O5
• Molecular Mass: 258.27102
• Monoisotopic Mass: 258.12157169
• SMILES: C(C(=O)O)N1C(=O)[C@H](CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCN(C1=O)CC(=O)O
• InChI: InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)12-7-4-5-13(9(7)16)6-8(14)15/h7H,4-6H2,1-3H3,(H,12,17)(H,14,15)/t7-/m0/s1
• InChIKey: UYBMLDXQOFMMED-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-{[(tert-butoxy)carbonyl]amino}-2-oxopyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-3-[(tert-butoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]acetic acid
• Synonyms: (S)-2-(3-(tert-butoxycarbonylamino)-2-oxopyrrolidin-1-yl)acetic acid; (S)-(3-tert-Butoxycarbonylamino-2-oxo-pyrrolidin-1-yl)-acetic acid

Database IDs

• CAS Number: 79839-26-2

CALCULATED PROPERTIES

• Acid pKa: 3.279368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.639011
• LogD (pH = 7.4): -3.8669841
• Log P: -0.43659425
• Molar Refractivity: 61.2183 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: 97%; 98%