methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate

C21H23N3O4 — CID 171153870

About methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate

methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate (PubChem CID 171153870) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate
• PubChem CID: 171153870
• Molecular Formula: C21H23N3O4
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate
• SMILES: COC(=O)[C@@H](NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-28-20(26)19(15-6-3-2-4-7-15)22-21(27)23-11-14-10-16(13-23)17-8-5-9-18(25)24(17)12-14/h2-9,14,16,19H,10-13H2,1H3,(H,22,27)/t14?,16?,19-/m0/s1
• InChIKey: AXPNCCIZWQJZBU-KJXMEXGPSA-N
• XLogP: 1.89
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate?

The IUPAC name of methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate (CID 171153870) is methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate.

What is the SMILES notation for methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate?

The canonical SMILES for methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1.

What is the InChIKey of methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate?

The InChIKey is AXPNCCIZWQJZBU-KJXMEXGPSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-20(26)19(15-6-3-2-4-7-15)22-21(27)23-11-14-10-16(13-23)17-8-5-9-18(25)24(17)12-14/h2-9,14,16,19H,10-13H2,1H3,(H,22,27)/t14?,16?,19-/m0/s1.

What are the key properties of methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate?

methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate has a molecular weight of 381.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]-2-phenylacetate is sourced from PubChem (CID 171153870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).