tert-butyl N-{2-oxo-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}carbamate

• ChemBase ID: 196974
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: n12c([C@@H]3CN(C(=O)CNC(=O)OC(C)(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H25N3O4/c1-18(2,3)25-17(24)19-8-16(23)20-9-12-7-13(11-20)14-5-4-6-15(22)21(14)10-12/h4-6,12-13H,7-11H2,1-3H3,(H,19,24)/t12-,13-/m0/s1
• InChIKey: ZRCISJCHAIJICE-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-oxo-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-oxo-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}carbamate

Database IDs

• PubChem SID: 164252884
• PubChem CID: 1750046

CALCULATED PROPERTIES

• Acid pKa: 13.671851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10194381
• LogD (pH = 7.4): -0.10194399
• Log P: -0.10194379
• Molar Refractivity: 94.7269 cm^3
• Polarizability: 35.584938 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds