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

• ChemBase ID: 261059
• Molecular Formular: C15H26N2O4
• Molecular Mass: 298.37794
• Monoisotopic Mass: 298.18925732
• SMILES: N1(C(C(=O)O)CCC1)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: OC(=O)C1CCCN1C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H26N2O4/c1-15(2,3)21-14(20)16-9-6-11(7-10-16)17-8-4-5-12(17)13(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)
• InChIKey: LEJHMMZZSDZTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[1-(tert-butoxycarbonyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyrrolidine-2-carboxylic acid; 1-[1-(tert-butoxycarbonyl)-4-piperidinyl]proline

Database IDs

• MDL Number: MFCD11100085
• PubChem SID: 164316969
• PubChem CID: 2755963

CALCULATED PROPERTIES

• Acid pKa: 1.3578227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5178825
• LogD (pH = 7.4): -1.5184641
• Log P: -1.5178815
• Molar Refractivity: 78.5105 cm^3
• Polarizability: 30.888054 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.082

Product Information

• Purity: 95%