1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide

C13H12N2O2 — CID 168695945

IUPAC1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESC#Cc1ccc(N2CC(C(N)=O)CC2=O)cc1
InChIInChI=1S/C13H12N2O2/c1-2-9-3-5-11(6-4-9)15-8-10(13(14)17)7-12(15)16/h1,3-6,10H,7-8H2,(H2,14,17)
InChIKeySNMVQQZYCNHNSB-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.51
Rot. Bonds2

About 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide

1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 168695945) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID168695945
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESC#Cc1ccc(N2CC(C(N)=O)CC2=O)cc1
InChIInChI=1S/C13H12N2O2/c1-2-9-3-5-11(6-4-9)15-8-10(13(14)17)7-12(15)16/h1,3-6,10H,7-8H2,(H2,14,17)
InChIKeySNMVQQZYCNHNSB-UHFFFAOYSA-N
XLogP0.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697847
5-oxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 168697848
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
1-[4-[(4-aminophenyl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698337
(3S)-1-[3-[(4R)-4-carbamoyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94076238
1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697856
5-oxo-1-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxamide
CID 168697851
1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168696336
(3R)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 99969292
(3S)-1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2174533
1-(4-ethynylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168716761
3-[4-(4-carbamoyl-2-oxopyrrolidin-1-yl)phenyl]propanoic acid
CID 168698330

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 168695945) is 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide is C#Cc1ccc(N2CC(C(N)=O)CC2=O)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SNMVQQZYCNHNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-9-3-5-11(6-4-9)15-8-10(13(14)17)7-12(15)16/h1,3-6,10H,7-8H2,(H2,14,17).
What are the key properties of 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 228.25 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168695945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).