3-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 799006
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1(C(=O)O)cc(ccc1)C1CN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)c1cccc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-8-7-13(10-17)11-5-4-6-12(9-11)14(18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: KDPXLUYKVYWQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 3-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)benzoic acid

CALCULATED PROPERTIES

• Acid pKa: 4.040935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1822493
• LogD (pH = 7.4): -0.48265007
• Log P: 2.6524718
• Molar Refractivity: 79.0523 cm^3
• Polarizability: 30.419163 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%