ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate

C21H30ClN2O3+ — CID 158469422

IUPACethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+]2(CC)CCCC2)CCC1
InChIInChI=1S/C21H29ClN2O3/c1-4-24(11-6-7-12-24)21(9-8-10-21)20(26)23-18-15(3)13-16(22)14-17(18)19(25)27-5-2/h13-14H,4-12H2,1-3H3/p+1
InChIKeyZTACUIMTPXPDMH-UHFFFAOYSA-O
MW393.94 g/mol
LogP4.32
Rot. Bonds6

About ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate

ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate (PubChem CID 158469422) has the molecular formula C21H30ClN2O3+ and a molecular weight of 393.94 g/mol. Its IUPAC name is ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
PubChem CID158469422
Molecular FormulaC21H30ClN2O3+
Molecular Weight393.94 g/mol
Exact Mass393.19
IUPAC Nameethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+]2(CC)CCCC2)CCC1
InChIInChI=1S/C21H29ClN2O3/c1-4-24(11-6-7-12-24)21(9-8-10-21)20(26)23-18-15(3)13-16(22)14-17(18)19(25)27-5-2/h13-14H,4-12H2,1-3H3/p+1
InChIKeyZTACUIMTPXPDMH-UHFFFAOYSA-O
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.32
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

ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
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
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
ethyl 5-chloro-2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate
CID 160989260
methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693085
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158491932
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158253564
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate (CID 158469422) is ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate is CCOC(=O)c1cc(Cl)cc(C)c1NC(=O)C1([N+]2(CC)CCCC2)CCC1.
What is the InChIKey of ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate?
The InChIKey is ZTACUIMTPXPDMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29ClN2O3/c1-4-24(11-6-7-12-24)21(9-8-10-21)20(26)23-18-15(3)13-16(22)14-17(18)19(25)27-5-2/h13-14H,4-12H2,1-3H3/p+1.
What are the key properties of ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate?
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate has a molecular weight of 393.94 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate is sourced from PubChem (CID 158469422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).