tert-butyl 4-(1-methyl-1H-imidazol-5-yl)piperidine-1-carboxylate

• ChemBase ID: 801657
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1n(cnc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1cncn1C)OC(C)(C)C
• InChI: InChI=1S/C14H23N3O2/c1-14(2,3)19-13(18)17-7-5-11(6-8-17)12-9-15-10-16(12)4/h9-11H,5-8H2,1-4H3
• InChIKey: KLNZSWYXNHXKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1-methyl-1H-imidazol-5-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-methylimidazol-4-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-(1-METHYL-1H-IMIDAZOL-5-YL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80584705
• LogD (pH = 7.4): 1.2642441
• Log P: 1.3087572
• Molar Refractivity: 74.2801 cm^3
• Polarizability: 28.500717 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%