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

• ChemBase ID: 117777
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: C(=O)(N1CC(OCC(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)COC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-4-5-9(7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
• InChIKey: YYLYNLCAWXUCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02178988
• PubChem SID: 162102691
• PubChem CID: 42614544

CALCULATED PROPERTIES

• Acid pKa: 3.462271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0410291
• LogD (pH = 7.4): -2.399427
• Log P: 0.9868869
• Molar Refractivity: 64.0278 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Partition Coefficient: 1.312
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%; 95+%