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

C11H11ClN2O3 — CID 168687699

IUPACmethyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1N1CC(Cl)CC1=O
InChIInChI=1S/C11H11ClN2O3/c1-17-11(16)8-5-13-3-2-9(8)14-6-7(12)4-10(14)15/h2-3,5,7H,4,6H2,1H3
InChIKeyYPDLUMXTUXRUKX-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.21
Rot. Bonds2

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

methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate (PubChem CID 168687699) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
PubChem CID168687699
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Namemethyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1N1CC(Cl)CC1=O
InChIInChI=1S/C11H11ClN2O3/c1-17-11(16)8-5-13-3-2-9(8)14-6-7(12)4-10(14)15/h2-3,5,7H,4,6H2,1H3
InChIKeyYPDLUMXTUXRUKX-UHFFFAOYSA-N
XLogP1.21
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.21
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 4-(4-hydroxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
CID 168702204
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168504056
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168662324
methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate
CID 168688443
methyl 1-(3-methyl-4-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693768
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one
CID 168689587
ethyl 3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-4-carboxylate
CID 168693143
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168687711
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate (CID 168687699) is methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate is COC(=O)c1cnccc1N1CC(Cl)CC1=O.
What is the InChIKey of methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate?
The InChIKey is YPDLUMXTUXRUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-17-11(16)8-5-13-3-2-9(8)14-6-7(12)4-10(14)15/h2-3,5,7H,4,6H2,1H3.
What are the key properties of methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate?
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate has a molecular weight of 254.67 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 168687699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).