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

C19H27N3O4 — CID 6576117

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

tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate (PubChem CID 6576117) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate
• PubChem CID: 6576117
• Molecular Formula: C19H27N3O4
• Molecular Weight: 361.44 g/mol
• Exact Mass: 361.20
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C19H27N3O4/c1-12(20-18(25)26-19(2,3)4)17(24)21-9-13-8-14(11-21)15-6-5-7-16(23)22(15)10-13/h5-7,12-14H,8-11H2,1-4H3,(H,20,25)/t12-,13+,14-/m0/s1
• InChIKey: CDWLMBMGTZEQEZ-MJBXVCDLSA-N
• XLogP: 1.71
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.44
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate (CID 6576117) is tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate?

The InChIKey is CDWLMBMGTZEQEZ-MJBXVCDLSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-12(20-18(25)26-19(2,3)4)17(24)21-9-13-8-14(11-21)15-6-5-7-16(23)22(15)10-13/h5-7,12-14H,8-11H2,1-4H3,(H,20,25)/t12-,13+,14-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate is sourced from PubChem (CID 6576117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).