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

• ChemBase ID: 58556
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: C1CN(CC(C1)COc1cc(ccc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-9-5-6-13(11-19)12-23-15-8-4-7-14(10-15)16(20)21/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3,(H,20,21)
• InChIKey: IPFILXYOQWWBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146521
• PubChem SID: 162063319
• PubChem CID: 46318375

CALCULATED PROPERTIES

• Acid pKa: 3.8384833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2372297
• LogD (pH = 7.4): -0.34201956
• Log P: 2.9022663
• Molar Refractivity: 89.6481 cm^3
• Polarizability: 34.795338 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false