tert-butyl N-[1-(prop-2-enoyl)piperidin-4-yl]carbamate

• ChemBase ID: 263521
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: N1(C(=O)C=C)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: C=CC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O3/c1-5-11(16)15-8-6-10(7-9-15)14-12(17)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)
• InChIKey: FMPNOZLWAWSGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(prop-2-enoyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(prop-2-enoyl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(prop-2-enoyl)piperidin-4-yl]carbamate

Database IDs

• MDL Number: MFCD13196106
• PubChem SID: 164319431
• PubChem CID: 45792359

CALCULATED PROPERTIES

• Acid pKa: 15.089029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8765117
• LogD (pH = 7.4): 0.8766305
• Log P: 0.876632
• Molar Refractivity: 69.1618 cm^3
• Polarizability: 26.836615 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%