ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate

C32H29NO5 — CID 27276579

About ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate

ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate (PubChem CID 27276579) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate
• PubChem CID: 27276579
• Molecular Formula: C32H29NO5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.20
• IUPAC Name: ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate
• SMILES: CCOC(=O)[C@@H](c1ccccc1)c1ccc(COc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)cc1
• InChI: InChI=1S/C32H29NO5/c1-2-37-32(36)27(21-6-4-3-5-7-21)22-10-8-20(9-11-22)19-38-26-16-14-25(15-17-26)33-30(34)28-23-12-13-24(18-23)29(28)31(33)35/h3-17,23-24,27-29H,2,18-19H2,1H3/t23-,24+,27-,28-,29-/m0/s1
• InChIKey: GADFNLVCIGJNSE-BHBAPUPVSA-N
• XLogP: 5.27
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate?

The IUPAC name of ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate (CID 27276579) is ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate.

What is the SMILES notation for ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate?

The canonical SMILES for ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate is CCOC(=O)[C@@H](c1ccccc1)c1ccc(COc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)cc1.

What is the InChIKey of ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate?

The InChIKey is GADFNLVCIGJNSE-BHBAPUPVSA-N. The full InChI is InChI=1S/C32H29NO5/c1-2-37-32(36)27(21-6-4-3-5-7-21)22-10-8-20(9-11-22)19-38-26-16-14-25(15-17-26)33-30(34)28-23-12-13-24(18-23)29(28)31(33)35/h3-17,23-24,27-29H,2,18-19H2,1H3/t23-,24+,27-,28-,29-/m0/s1.

What are the key properties of ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate?

ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate has a molecular weight of 507.59 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate is sourced from PubChem (CID 27276579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).