tert-butyl 4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]piperidine-1-carboxylate

• ChemBase ID: 211575
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: n12c([C@@H]3CN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-9-7-16(8-10-23)20(27)24-12-15-11-17(14-24)18-5-4-6-19(26)25(18)13-15/h4-6,15-17H,7-14H2,1-3H3
• InChIKey: GPHATQXQPIKRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]piperidine-1-carboxylate

Database IDs

• PubChem SID: 164267485
• PubChem CID: 7094312

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7168464
• LogD (pH = 7.4): 0.71685946
• Log P: 0.71685964
• Molar Refractivity: 111.9209 cm^3
• Polarizability: 42.20216 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds