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

• ChemBase ID: 812067
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: N1(CC(CC1)Oc1cc(ccc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)Oc1cccc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-13(10-17)21-12-6-4-5-11(9-12)14(18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: SXRIFGDPTJFUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 250681-87-9

CALCULATED PROPERTIES

• Acid pKa: 3.8373227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67399216
• LogD (pH = 7.4): -0.904695
• Log P: 2.340149
• Molar Refractivity: 80.0635 cm^3
• Polarizability: 31.130322 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%