ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate

C28H35N2O5+ — CID 170269795

IUPACethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCC2)CC1
InChIInChI=1S/C28H34N2O5/c1-4-34-26(32)23-17-20(2)16-21(3)25(23)29-27(33)28(12-13-28)30(14-8-9-15-30)18-24(31)35-19-22-10-6-5-7-11-22/h5-7,10-11,16-17H,4,8-9,12-15,18-19H2,1-3H3/p+1
InChIKeyYTKCUUMLICCVNY-UHFFFAOYSA-O
MW479.60 g/mol
LogP4.31
Rot. Bonds9

About ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate

ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 170269795) has the molecular formula C28H35N2O5+ and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
PubChem CID170269795
Molecular FormulaC28H35N2O5+
Molecular Weight479.60 g/mol
Exact Mass479.25
IUPAC Nameethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCC2)CC1
InChIInChI=1S/C28H34N2O5/c1-4-34-26(32)23-17-20(2)16-21(3)25(23)29-27(33)28(12-13-28)30(14-8-9-15-30)18-24(31)35-19-22-10-6-5-7-11-22/h5-7,10-11,16-17H,4,8-9,12-15,18-19H2,1-3H3/p+1
InChIKeyYTKCUUMLICCVNY-UHFFFAOYSA-O
XLogP4.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269760
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-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155692947
ethyl 3,5-dimethyl-2-[[1-(1-methylazepan-1-ium-1-yl)cyclobutanecarbonyl]amino]benzoate
CID 155693088
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate (CID 170269795) is ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1cc(C)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCC2)CC1.
What is the InChIKey of ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is YTKCUUMLICCVNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N2O5/c1-4-34-26(32)23-17-20(2)16-21(3)25(23)29-27(33)28(12-13-28)30(14-8-9-15-30)18-24(31)35-19-22-10-6-5-7-11-22/h5-7,10-11,16-17H,4,8-9,12-15,18-19H2,1-3H3/p+1.
What are the key properties of ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 479.60 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 170269795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).