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

• ChemBase ID: 246804
• Molecular Formular: C13H23NO5
• Molecular Mass: 273.32542
• Monoisotopic Mass: 273.15762284
• SMILES: C(=O)(N1CC(COCC(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)COCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-6-4-5-10(7-14)8-18-9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
• InChIKey: GLJFUACWSFBDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09753925
• PubChem SID: 164302714
• PubChem CID: 19597773

CALCULATED PROPERTIES

• Acid pKa: 3.679195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78726345
• LogD (pH = 7.4): -2.2820945
• Log P: 1.0316415
• Molar Refractivity: 68.9678 cm^3
• Polarizability: 27.148909 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%