6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate

C49H61N4O12P — CID 158828810

About 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate

6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate (PubChem CID 158828810) has the molecular formula C49H61N4O12P and a molecular weight of 929.02 g/mol. Its IUPAC name is 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate.

Molecular Properties

• Compound Name: 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate
• PubChem CID: 158828810
• Molecular Formula: C49H61N4O12P
• Molecular Weight: 929.02 g/mol
• Exact Mass: 928.40
• IUPAC Name: 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate
• SMILES: CCOC(=O)/C=C1\CCc2ncccc21.CCOC(=O)CC1CCc2ncccc21.CCOP(=O)(CC(=O)OC)OCC.O=C(O)CC1CCc2ncccc21.O=C1CCc2ncccc21
• InChI: InChI=1S/C12H15NO2.C12H13NO2.C10H11NO2.C8H7NO.C7H15O5P/c2*1-2-15-12(14)8-9-5-6-11-10(9)4-3-7-13-11;12-10(13)6-7-3-4-9-8(7)2-1-5-11-9;10-8-4-3-7-6(8)2-1-5-9-7;1-4-11-13(9,12-5-2)6-7(8)10-3/h3-4,7,9H,2,5-6,8H2,1H3;3-4,7-8H,2,5-6H2,1H3;1-2,5,7H,3-4,6H2,(H,12,13);1-2,5H,3-4H2;4-6H2,1-3H3/b;9-8+
• InChIKey: IWUDQQZFEKAWBJ-NGFICFLGSA-N
• XLogP: 8.26
• TPSA: 220.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.02
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate?

The IUPAC name of 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate (CID 158828810) is 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate.

What is the SMILES notation for 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate?

The canonical SMILES for 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate is CCOC(=O)/C=C1\CCc2ncccc21.CCOC(=O)CC1CCc2ncccc21.CCOP(=O)(CC(=O)OC)OCC.O=C(O)CC1CCc2ncccc21.O=C1CCc2ncccc21.

What is the InChIKey of 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate?

The InChIKey is IWUDQQZFEKAWBJ-NGFICFLGSA-N. The full InChI is InChI=1S/C12H15NO2.C12H13NO2.C10H11NO2.C8H7NO.C7H15O5P/c2*1-2-15-12(14)8-9-5-6-11-10(9)4-3-7-13-11;12-10(13)6-7-3-4-9-8(7)2-1-5-11-9;10-8-4-3-7-6(8)2-1-5-9-7;1-4-11-13(9,12-5-2)6-7(8)10-3/h3-4,7,9H,2,5-6,8H2,1H3;3-4,7-8H,2,5-6H2,1H3;1-2,5,7H,3-4,6H2,(H,12,13);1-2,5H,3-4H2;4-6H2,1-3H3/b;9-8+;;;.

What are the key properties of 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate?

6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate has a molecular weight of 929.02 g/mol, XLogP of 8.26, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dihydrocyclopenta[b]pyridin-5-one;2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetic acid;ethyl 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)acetate;ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate;methyl 2-diethoxyphosphorylacetate is sourced from PubChem (CID 158828810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).