methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate

C18H24ClN2O3+ — CID 155693085

IUPACmethyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+]2(C)CCCC2)CC1
InChIInChI=1S/C18H23ClN2O3/c1-12-10-13(19)11-14(16(22)24-3)15(12)20-17(23)18(6-7-18)21(2)8-4-5-9-21/h10-11H,4-9H2,1-3H3/p+1
InChIKeyWCTNVBCUEICGNL-UHFFFAOYSA-O
MW351.85 g/mol
LogP3.15
Rot. Bonds4

About methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate

methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 155693085) has the molecular formula C18H24ClN2O3+ and a molecular weight of 351.85 g/mol. Its IUPAC name is methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
PubChem CID155693085
Molecular FormulaC18H24ClN2O3+
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC Namemethyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+]2(C)CCCC2)CC1
InChIInChI=1S/C18H23ClN2O3/c1-12-10-13(19)11-14(16(22)24-3)15(12)20-17(23)18(6-7-18)21(2)8-4-5-9-21/h10-11H,4-9H2,1-3H3/p+1
InChIKeyWCTNVBCUEICGNL-UHFFFAOYSA-O
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692835
ethyl 3,5-dimethyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693045
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269528
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269571
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825
methyl 5-chloro-2-(cyclopropylsulfonylamino)-3-methylbenzoate
CID 139512737

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate (CID 155693085) is methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate is COC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+]2(C)CCCC2)CC1.
What is the InChIKey of methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is WCTNVBCUEICGNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23ClN2O3/c1-12-10-13(19)11-14(16(22)24-3)15(12)20-17(23)18(6-7-18)21(2)8-4-5-9-21/h10-11H,4-9H2,1-3H3/p+1.
What are the key properties of methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate?
methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 351.85 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 155693085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).