methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate

C25H30FN2O5+ — CID 170269603

IUPACmethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
SMILESCOC(=O)c1cc(F)cc(C)c1NC(=O)C(C)[N+]1(CC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C25H29FN2O5/c1-17-13-20(26)14-21(25(31)32-3)23(17)27-24(30)18(2)28(11-7-8-12-28)15-22(29)33-16-19-9-5-4-6-10-19/h4-6,9-10,13-14,18H,7-8,11-12,15-16H2,1-3H3/p+1
InChIKeyCESAPFNHHGEIJG-UHFFFAOYSA-O
MW457.52 g/mol
LogP3.60
Rot. Bonds8

About methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate

methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate (PubChem CID 170269603) has the molecular formula C25H30FN2O5+ and a molecular weight of 457.52 g/mol. Its IUPAC name is methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
PubChem CID170269603
Molecular FormulaC25H30FN2O5+
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Namemethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
SMILESCOC(=O)c1cc(F)cc(C)c1NC(=O)C(C)[N+]1(CC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C25H29FN2O5/c1-17-13-20(26)14-21(25(31)32-3)23(17)27-24(30)18(2)28(11-7-8-12-28)15-22(29)33-16-19-9-5-4-6-10-19/h4-6,9-10,13-14,18H,7-8,11-12,15-16H2,1-3H3/p+1
InChIKeyCESAPFNHHGEIJG-UHFFFAOYSA-O
XLogP3.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.60
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 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
CID 170269593
diethyl-[1-(4-fluoro-2-methoxycarbonyl-6-methylanilino)-1-oxopropan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269682
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269760
ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
CID 170269780
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269834
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-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
CID 158612778
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate?
The IUPAC name of methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate (CID 170269603) is methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate is COC(=O)c1cc(F)cc(C)c1NC(=O)C(C)[N+]1(CC(=O)OCc2ccccc2)CCCC1.
What is the InChIKey of methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate?
The InChIKey is CESAPFNHHGEIJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29FN2O5/c1-17-13-20(26)14-21(25(31)32-3)23(17)27-24(30)18(2)28(11-7-8-12-28)15-22(29)33-16-19-9-5-4-6-10-19/h4-6,9-10,13-14,18H,7-8,11-12,15-16H2,1-3H3/p+1.
What are the key properties of methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate?
methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate has a molecular weight of 457.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate is sourced from PubChem (CID 170269603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).