tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate

C22H33N3O4 — CID 131664757

About tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate

tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate (PubChem CID 131664757) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate
• PubChem CID: 131664757
• Molecular Formula: C22H33N3O4
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C22H33N3O4/c1-6-14(2)19(23-21(28)29-22(3,4)5)20(27)24-11-15-10-16(13-24)17-8-7-9-18(26)25(17)12-15/h7-9,14-16,19H,6,10-13H2,1-5H3,(H,23,28)/t14?,15?,16-,19?/m1/s1
• InChIKey: DUMQOXHYOYEYFW-SIBBFIEHSA-N
• XLogP: 2.73
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate (CID 131664757) is tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate?

The InChIKey is DUMQOXHYOYEYFW-SIBBFIEHSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-6-14(2)19(23-21(28)29-22(3,4)5)20(27)24-11-15-10-16(13-24)17-8-7-9-18(26)25(17)12-15/h7-9,14-16,19H,6,10-13H2,1-5H3,(H,23,28)/t14?,15?,16-,19?/m1/s1.

What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate has a molecular weight of 403.52 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 131664757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).