tert-butyl N-{3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl}carbamate

• ChemBase ID: 215911
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: n12c([C@@H]3CN(C(=O)CCNC(=O)OC(C)(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H27N3O4/c1-19(2,3)26-18(25)20-8-7-16(23)21-10-13-9-14(12-21)15-5-4-6-17(24)22(15)11-13/h4-6,13-14H,7-12H2,1-3H3,(H,20,25)
• InChIKey: OMZZBCASOGVMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propyl}carbamate
• IUPAC Traditional name: tert-butyl N-{3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propyl}carbamate

Database IDs

• PubChem SID: 164271821
• PubChem CID: 7097465

CALCULATED PROPERTIES

• Acid pKa: 15.170244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13506809
• LogD (pH = 7.4): 0.13506894
• Log P: 0.13506895
• Molar Refractivity: 99.4263 cm^3
• Polarizability: 37.417732 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds