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

• ChemBase ID: 799005
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1(C(=O)O)c(cccc1)C1CN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-8-11(10-17)12-6-4-5-7-13(12)14(18)19/h4-7,11H,8-10H2,1-3H3,(H,18,19)
• InChIKey: KNEBKWUFRVXIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)benzoic acid

Database IDs

• CAS Number: 889953-29-1

CALCULATED PROPERTIES

• Acid pKa: 3.8783863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0259372
• LogD (pH = 7.4): -0.57215184
• Log P: 2.6524718
• Molar Refractivity: 79.0523 cm^3
• Polarizability: 30.419382 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%