ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate

C12H14N2O3 — CID 122402974

IUPACethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCC1c1cccnc1
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)10-9(7-14-11(10)15)8-4-3-5-13-6-8/h3-6,9-10H,2,7H2,1H3,(H,14,15)
InChIKeyRBOHCEVYPSQUPJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.47
Rot. Bonds3

About ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate

ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate (PubChem CID 122402974) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
PubChem CID122402974
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCC1c1cccnc1
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)10-9(7-14-11(10)15)8-4-3-5-13-6-8/h3-6,9-10H,2,7H2,1H3,(H,14,15)
InChIKeyRBOHCEVYPSQUPJ-UHFFFAOYSA-N
XLogP0.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 97416726
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate
CID 2798128
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 170994003
ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40933014
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 99735408
sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
CID 157149702
ethyl (1'R,3R,3'R)-2-oxo-3'-pyridin-3-ylspiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 102153182
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1308459
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate (CID 122402974) is ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)NCC1c1cccnc1.
What is the InChIKey of ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate?
The InChIKey is RBOHCEVYPSQUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-17-12(16)10-9(7-14-11(10)15)8-4-3-5-13-6-8/h3-6,9-10H,2,7H2,1H3,(H,14,15).
What are the key properties of ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate?
ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 122402974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).