tert-butyl 6-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxylate

• ChemBase ID: 62174
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(N1CC(Cc2ncccc2)CNCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNCC(C1)Cc1ccccn1)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-8-17-11-13(12-19)10-14-6-4-5-7-18-14/h4-7,13,17H,8-12H2,1-3H3
• InChIKey: KZVRNEFTGMLNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxylate
• Synonyms: 6-Pyridin-2-ylmethyl-[1,4]diazepane-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD19691478
• PubChem SID: 162027913
• PubChem CID: 66509917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4118606
• LogD (pH = 7.4): 0.28725982
• Log P: 1.3282857
• Molar Refractivity: 81.841 cm^3
• Polarizability: 32.383163 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false