tert-butyl 4-[4-(aziridine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

• ChemBase ID: 248753
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: c1(nnn(c1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)N1CC1)OC(C)(C)C
• InChI: InChI=1S/C15H23N5O3/c1-15(2,3)23-14(22)19-6-4-11(5-7-19)20-10-12(16-17-20)13(21)18-8-9-18/h10-11H,4-9H2,1-3H3
• InChIKey: KAKHKXDBBINBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(aziridine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(aziridine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(aziridine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate

Database IDs

• PubChem SID: 164304663
• PubChem CID: 71758578

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45949897
• LogD (pH = 7.4): 0.4594991
• Log P: 0.4594991
• Molar Refractivity: 95.0007 cm^3
• Polarizability: 31.74986 Å^3
• Polar Surface Area: 80.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.547

Product Information

• Purity: 95%