ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate

C20H28FN2O3+ — CID 159875413

IUPACethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
SMILESCCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([N+]2(CC)CCCC2)CC1
InChIInChI=1S/C20H27FN2O3/c1-4-23(10-6-7-11-23)20(8-9-20)19(25)22-17-14(3)12-15(21)13-16(17)18(24)26-5-2/h12-13H,4-11H2,1-3H3/p+1
InChIKeyIZEMOXBFHYIJNZ-UHFFFAOYSA-O
MW363.45 g/mol
LogP3.41
Rot. Bonds6

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

ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate (PubChem CID 159875413) has the molecular formula C20H28FN2O3+ and a molecular weight of 363.45 g/mol. Its IUPAC name is ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
PubChem CID159875413
Molecular FormulaC20H28FN2O3+
Molecular Weight363.45 g/mol
Exact Mass363.21
IUPAC Nameethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
SMILESCCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([N+]2(CC)CCCC2)CC1
InChIInChI=1S/C20H27FN2O3/c1-4-23(10-6-7-11-23)20(8-9-20)19(25)22-17-14(3)12-15(21)13-16(17)18(24)26-5-2/h12-13H,4-11H2,1-3H3/p+1
InChIKeyIZEMOXBFHYIJNZ-UHFFFAOYSA-O
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate?
The IUPAC name of ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate (CID 159875413) is ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate.
What is the SMILES notation for ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate?
The canonical SMILES for ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate is CCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([N+]2(CC)CCCC2)CC1.
What is the InChIKey of ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate?
The InChIKey is IZEMOXBFHYIJNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27FN2O3/c1-4-23(10-6-7-11-23)20(8-9-20)19(25)22-17-14(3)12-15(21)13-16(17)18(24)26-5-2/h12-13H,4-11H2,1-3H3/p+1.
What are the key properties of ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate?
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate has a molecular weight of 363.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate is sourced from PubChem (CID 159875413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).