methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate

C13H12N2O3 — CID 168500772

IUPACmethyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
SMILESC#CC1CC(=O)N(c2ccnc(C(=O)OC)c2)C1
InChIInChI=1S/C13H12N2O3/c1-3-9-6-12(16)15(8-9)10-4-5-14-11(7-10)13(17)18-2/h1,4-5,7,9H,6,8H2,2H3
InChIKeyCNIYKJGAMFHUGX-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.85
Rot. Bonds2

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

methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate (PubChem CID 168500772) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
PubChem CID168500772
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
SMILESC#CC1CC(=O)N(c2ccnc(C(=O)OC)c2)C1
InChIInChI=1S/C13H12N2O3/c1-3-9-6-12(16)15(8-9)10-4-5-14-11(7-10)13(17)18-2/h1,4-5,7,9H,6,8H2,2H3
InChIKeyCNIYKJGAMFHUGX-UHFFFAOYSA-N
XLogP0.85
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 168500771
methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
CID 168500708
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
N-[4-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]-2,2-dimethylpropanamide
CID 168500213
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate (CID 168500772) is methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate is C#CC1CC(=O)N(c2ccnc(C(=O)OC)c2)C1.
What is the InChIKey of methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
The InChIKey is CNIYKJGAMFHUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-3-9-6-12(16)15(8-9)10-4-5-14-11(7-10)13(17)18-2/h1,4-5,7,9H,6,8H2,2H3.
What are the key properties of methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 168500772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).