tert-butyl 4-(1H-pyrrol-1-yl)piperidine-1-carboxylate

• ChemBase ID: 266063
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C(=O)(N1CCC(n2cccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1cccc1)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-10-6-12(7-11-16)15-8-4-5-9-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: SHZVYJQKJBYZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1H-pyrrol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyrrol-1-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(1H-pyrrol-1-yl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD15209578
• PubChem SID: 164321973
• PubChem CID: 47002577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2037573
• LogD (pH = 7.4): 2.2037573
• Log P: 2.2037573
• Molar Refractivity: 70.865 cm^3
• Polarizability: 27.62276 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.759

Product Information

• Purity: 95%