2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)propanoic acid

• ChemBase ID: 50803
• Molecular Formular: C13H23NO5
• Molecular Mass: 273.32542
• Monoisotopic Mass: 273.15762284
• SMILES: C(=O)(N1CCC(OC(C(=O)O)C)CC1)OC(C)(C)C
• Canonical SMILES: OC(=O)C(OC1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H23NO5/c1-9(11(15)16)18-10-5-7-14(8-6-10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)
• InChIKey: YHKRUDZVAIDLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)propanoic acid
• IUPAC Traditional name: 2-{[1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}propanoic acid
• Synonyms: 2-{[1-(tert-butoxycarbonyl)-4-piperidinyl]oxy}propanoic acid; 2-{[1-(tert-Butoxycarbonyl)-4-piperidinyl]-oxy}propanoic acid; (2R)-2-{[1-(tert-Butoxycarbonyl)-4-piperidinyl]-oxy}propanoic acid

Database IDs

• MDL Number: MFCD14581674; MFCD14581675
• PubChem SID: 162055566
• PubChem CID: 50853305

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.2328236
• Log P: 1.0982482
• Molar Refractivity: 68.7425 cm^3
• Polarizability: 27.148909 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6334505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76483005

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%