ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate

C29H38FN2O5+ — CID 170269729

IUPACethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
SMILESCCCC(C(=O)Nc1c(C)cc(F)cc1C(=O)OCC)[N+]1(CC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C29H37FN2O5/c1-4-12-25(28(34)31-27-21(3)17-23(30)18-24(27)29(35)36-5-2)32(15-10-7-11-16-32)19-26(33)37-20-22-13-8-6-9-14-22/h6,8-9,13-14,17-18,25H,4-5,7,10-12,15-16,19-20H2,1-3H3/p+1
InChIKeyNHKUXKRCWPWFJC-UHFFFAOYSA-O
MW513.63 g/mol
LogP5.16
Rot. Bonds11

About ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate

ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate (PubChem CID 170269729) has the molecular formula C29H38FN2O5+ and a molecular weight of 513.63 g/mol. Its IUPAC name is ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
PubChem CID170269729
Molecular FormulaC29H38FN2O5+
Molecular Weight513.63 g/mol
Exact Mass513.28
IUPAC Nameethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
SMILESCCCC(C(=O)Nc1c(C)cc(F)cc1C(=O)OCC)[N+]1(CC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C29H37FN2O5/c1-4-12-25(28(34)31-27-21(3)17-23(30)18-24(27)29(35)36-5-2)32(15-10-7-11-16-32)19-26(33)37-20-22-13-8-6-9-14-22/h6,8-9,13-14,17-18,25H,4-5,7,10-12,15-16,19-20H2,1-3H3/p+1
InChIKeyNHKUXKRCWPWFJC-UHFFFAOYSA-O
XLogP5.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate with MolForge

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Related Compounds

ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
CID 170269780
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
CID 170269603
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269760
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
CID 170269593
[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269834
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate
CID 155115266
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate?
The IUPAC name of ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate (CID 170269729) is ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate.
What is the SMILES notation for ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate?
The canonical SMILES for ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate is CCCC(C(=O)Nc1c(C)cc(F)cc1C(=O)OCC)[N+]1(CC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate?
The InChIKey is NHKUXKRCWPWFJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H37FN2O5/c1-4-12-25(28(34)31-27-21(3)17-23(30)18-24(27)29(35)36-5-2)32(15-10-7-11-16-32)19-26(33)37-20-22-13-8-6-9-14-22/h6,8-9,13-14,17-18,25H,4-5,7,10-12,15-16,19-20H2,1-3H3/p+1.
What are the key properties of ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate?
ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate has a molecular weight of 513.63 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate is sourced from PubChem (CID 170269729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).