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

• ChemBase ID: 812236
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: C(C(=O)O)(C1CN(CC1)C(=O)OC(C)(C)C)N
• Canonical SMILES: OC(=O)C(C1CCN(C1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-5-4-7(6-13)8(12)9(14)15/h7-8H,4-6,12H2,1-3H3,(H,14,15)
• InChIKey: PLMLEARVVVKXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}acetic acid
• IUPAC Traditional name: amino[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]acetic acid
• Synonyms: AMINO[1-(TERT-BUTOXYCARBONYL)PYRROLIDIN-3-YL]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.2958448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2128477
• LogD (pH = 7.4): -2.219884
• Log P: -2.2128956
• Molar Refractivity: 61.0184 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%