ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate

C20H29N2O3+ — CID 155692823

IUPACethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(C)c1N1CCC([N+]2(C)CCCCC2)C1=O
InChIInChI=1S/C20H29N2O3/c1-4-25-20(24)16-10-8-9-15(2)18(16)21-12-11-17(19(21)23)22(3)13-6-5-7-14-22/h8-10,17H,4-7,11-14H2,1-3H3/q+1
InChIKeyLIAAWPFDMWMCDX-UHFFFAOYSA-N
MW345.46 g/mol
LogP2.91
Rot. Bonds4

About ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate

ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 155692823) has the molecular formula C20H29N2O3+ and a molecular weight of 345.46 g/mol. Its IUPAC name is ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID155692823
Molecular FormulaC20H29N2O3+
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Nameethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(C)c1N1CCC([N+]2(C)CCCCC2)C1=O
InChIInChI=1S/C20H29N2O3/c1-4-25-20(24)16-10-8-9-15(2)18(16)21-12-11-17(19(21)23)22(3)13-6-5-7-14-22/h8-10,17H,4-7,11-14H2,1-3H3/q+1
InChIKeyLIAAWPFDMWMCDX-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium
CID 158665564
ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
CID 115934299
ethyl 1-methyl-4-oxo-2,3-dihydroquinoline-8-carboxylate
CID 134348471
ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
CID 115544087
ethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 115933779
1-(2,6-dimethylphenyl)-3-hydroxypyrrolidin-2-one
CID 117014191
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate
CID 11860480
ethyl 3-amino-2-[cyclohexyl(methyl)amino]benzoate
CID 115933967
ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate (CID 155692823) is ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(C)c1N1CCC([N+]2(C)CCCCC2)C1=O.
What is the InChIKey of ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is LIAAWPFDMWMCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N2O3/c1-4-25-20(24)16-10-8-9-15(2)18(16)21-12-11-17(19(21)23)22(3)13-6-5-7-14-22/h8-10,17H,4-7,11-14H2,1-3H3/q+1.
What are the key properties of ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate?
ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 345.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[3-(1-methylpiperidin-1-ium-1-yl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 155692823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).