methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate

C18H21NO3 — CID 69357337

IUPACmethyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(C2CC=CCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C18H21NO3/c1-22-18(21)15-10-14(13-6-3-2-4-7-13)11-16(12-15)19-9-5-8-17(19)20/h2-3,10-13H,4-9H2,1H3
InChIKeyIUOMXCAHMVRGIW-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.42
Rot. Bonds3

About methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate

methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 69357337) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID69357337
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(C2CC=CCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C18H21NO3/c1-22-18(21)15-10-14(13-6-3-2-4-7-13)11-16(12-15)19-9-5-8-17(19)20/h2-3,10-13H,4-9H2,1H3
InChIKeyIUOMXCAHMVRGIW-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
methyl 3-(3-methoxypropoxy)-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69360235
methyl 3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69358703
methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
CID 116993329
methyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoate
CID 8747295
methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate
CID 67438703
3-acetamido-5-(2-oxopyrrolidin-1-yl)benzoic acid
CID 22253004
1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 847897
methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69357814
methyl 1-methyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxylate
CID 69359615
dimethyl 5-[[3-(2-oxopyrrolidin-1-yl)phenyl]sulfamoyl]benzene-1,3-dicarboxylate
CID 26268468
3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10370783

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate (CID 69357337) is methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1cc(C2CC=CCC2)cc(N2CCCC2=O)c1.
What is the InChIKey of methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is IUOMXCAHMVRGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-22-18(21)15-10-14(13-6-3-2-4-7-13)11-16(12-15)19-9-5-8-17(19)20/h2-3,10-13H,4-9H2,1H3.
What are the key properties of methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate?
methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 299.37 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohex-3-en-1-yl-5-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 69357337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).