ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate

C13H12F2N2O4 — CID 23185798

IUPACethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2nccc(F)c2F)C(=O)C1=O
InChIInChI=1S/C13H12F2N2O4/c1-2-21-13(20)7-5-17(12(19)11(7)18)6-9-10(15)8(14)3-4-16-9/h3-4,7H,2,5-6H2,1H3
InChIKeyPZCHTFBVGPVRJN-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.45
Rot. Bonds4

About ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate

ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 23185798) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID23185798
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Nameethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2nccc(F)c2F)C(=O)C1=O
InChIInChI=1S/C13H12F2N2O4/c1-2-21-13(20)7-5-17(12(19)11(7)18)6-9-10(15)8(14)3-4-16-9/h3-4,7H,2,5-6H2,1H3
InChIKeyPZCHTFBVGPVRJN-UHFFFAOYSA-N
XLogP0.45
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Oxo-1-[(pyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 4777987
N-(2,4-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide
CID 75440486
5-Oxo-1-[6-(trifluoromethyl)pyridin-3-yl]pyrrolidine-3-carboxylic acid
CID 82812361
Ethyl 5-oxo-1-[6-(trifluoromethyl)pyridin-3-yl]pyrrolidine-3-carboxylate
CID 138740475
Ethyl 5-oxo-1-[2-(trifluoromethyl)pyridin-4-yl]pyrrolidine-3-carboxylate
CID 151531111
ethyl (3R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-3-carboxylate
CID 176312272
methyl (3R)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
CID 176412927
3-(Methoxymethyl)-3-methyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,5-dione
CID 101789998
Ethyl 4-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-4-oxobutanoate
CID 8090538
(2R,3R)-N-(2,4-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide
CID 97332648
(2S,3R)-N-(2,4-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide
CID 97332649
(2R,3S)-N-(2,4-difluorophenyl)-2-methyl-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide
CID 97332650

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate (CID 23185798) is ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(Cc2nccc(F)c2F)C(=O)C1=O.
What is the InChIKey of ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is PZCHTFBVGPVRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-2-21-13(20)7-5-17(12(19)11(7)18)6-9-10(15)8(14)3-4-16-9/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate?
ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 298.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23185798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).