ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate

C11H17NO3 — CID 6541014

IUPACethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC[C@H]2CCC[C@H]21
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)9-8-5-3-4-7(8)6-12-10(9)13/h7-9H,2-6H2,1H3,(H,12,13)/t7-,8-,9-/m1/s1
InChIKeyIOMQKGKNFVKWCE-IWSPIJDZSA-N
MW211.26 g/mol
LogP0.71
Rot. Bonds2

About ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate

ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate (PubChem CID 6541014) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate
PubChem CID6541014
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC[C@H]2CCC[C@H]21
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)9-8-5-3-4-7(8)6-12-10(9)13/h7-9H,2-6H2,1H3,(H,12,13)/t7-,8-,9-/m1/s1
InChIKeyIOMQKGKNFVKWCE-IWSPIJDZSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl 2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 22298238
ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 169274214
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl (3R,4R)-4-cyclobutylpyrrolidine-3-carboxylate
CID 155904778
ethyl 4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 130007839
ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid
CID 141179041
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 122402974
ethyl 2-cyclobutylcycloprop-2-ene-1-carboxylate
CID 122219635

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate (CID 6541014) is ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate is CCOC(=O)[C@H]1C(=O)NC[C@H]2CCC[C@H]21.
What is the InChIKey of ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate?
The InChIKey is IOMQKGKNFVKWCE-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-15-11(14)9-8-5-3-4-7(8)6-12-10(9)13/h7-9H,2-6H2,1H3,(H,12,13)/t7-,8-,9-/m1/s1.
What are the key properties of ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate?
ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 6541014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).