1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid

C17H17ClN2O4 — CID 146136082

IUPAC1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
SMILESO=C1CC(NC(=O)C2(C(=O)O)CC=CC2)CN1c1ccccc1Cl
InChIInChI=1S/C17H17ClN2O4/c18-12-5-1-2-6-13(12)20-10-11(9-14(20)21)19-15(22)17(16(23)24)7-3-4-8-17/h1-6,11H,7-10H2,(H,19,22)(H,23,24)
InChIKeyIFUGASLKHNUELC-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.98
Rot. Bonds4

About 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid

1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 146136082) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID146136082
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
SMILESO=C1CC(NC(=O)C2(C(=O)O)CC=CC2)CN1c1ccccc1Cl
InChIInChI=1S/C17H17ClN2O4/c18-12-5-1-2-6-13(12)20-10-11(9-14(20)21)19-15(22)17(16(23)24)7-3-4-8-17/h1-6,11H,7-10H2,(H,19,22)(H,23,24)
InChIKeyIFUGASLKHNUELC-UHFFFAOYSA-N
XLogP1.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 119321878
N-[(3R)-1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-fluoropyridine-4-carboxamide
CID 95323518
(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42579807
(2S,5R)-5-(aminomethyl)-N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120792805
N-[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]-6-methoxypyrimidine-4-carboxamide
CID 138026067
N-(4-aminocyclohexyl)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119474578
1,3-bis[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 166214840
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
4-(benzylsulfamoylamino)-1-(2-chlorophenyl)pyrrolidin-2-one
CID 56907199
4-(2-chlorophenyl)-N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 16812468
2-[[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119224981
1-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 51240390

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid (CID 146136082) is 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid is O=C1CC(NC(=O)C2(C(=O)O)CC=CC2)CN1c1ccccc1Cl.
What is the InChIKey of 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is IFUGASLKHNUELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c18-12-5-1-2-6-13(12)20-10-11(9-14(20)21)19-15(22)17(16(23)24)7-3-4-8-17/h1-6,11H,7-10H2,(H,19,22)(H,23,24).
What are the key properties of 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid?
1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chlorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 146136082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).