ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate

C12H13ClN2O3 — CID 168687501

IUPACethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1N1CC(Cl)CC1=O
InChIInChI=1S/C12H13ClN2O3/c1-2-18-12(17)11-9(4-3-5-14-11)15-7-8(13)6-10(15)16/h3-5,8H,2,6-7H2,1H3
InChIKeyQPXOMIBJRCJRHX-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.60
Rot. Bonds3

About ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate

ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate (PubChem CID 168687501) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
PubChem CID168687501
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Nameethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1N1CC(Cl)CC1=O
InChIInChI=1S/C12H13ClN2O3/c1-2-18-12(17)11-9(4-3-5-14-11)15-7-8(13)6-10(15)16/h3-5,8H,2,6-7H2,1H3
InChIKeyQPXOMIBJRCJRHX-UHFFFAOYSA-N
XLogP1.60
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696475
4-chloro-1-(2-fluoro-3-pyridinyl)pyrrolidin-2-one
CID 168689859
4-chloro-1-[2-(dimethylamino)-3-pyridinyl]pyrrolidin-2-one
CID 168687595
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542
4-chloro-1-quinolin-8-ylpyrrolidin-2-one
CID 168689599
ethyl 3-pyrazol-1-ylpyridine-2-carboxylate
CID 141444753
ethyl 3-aminopyridine-2-carboxylate
CID 565054
4-chloro-1-quinolin-5-ylpyrrolidin-2-one
CID 168689584
ethane;ethyl 3-aminopyridine-2-carboxylate
CID 143635646
ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 168687479
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
CID 168687503
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate (CID 168687501) is ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate is CCOC(=O)c1ncccc1N1CC(Cl)CC1=O.
What is the InChIKey of ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
The InChIKey is QPXOMIBJRCJRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-2-18-12(17)11-9(4-3-5-14-11)15-7-8(13)6-10(15)16/h3-5,8H,2,6-7H2,1H3.
What are the key properties of ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 168687501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).