[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate

C21H25N2O4+ — CID 8006400

IUPAC[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc[nH+]c2N2CCCC2)cc1
InChIInChI=1S/C21H24N2O4/c1-3-26-17-10-8-16(9-11-17)19(24)15(2)27-21(25)18-7-6-12-22-20(18)23-13-4-5-14-23/h6-12,15H,3-5,13-14H2,1-2H3/p+1/t15-/m1/s1
InChIKeyCLYDNDJUVFUCBF-OAHLLOKOSA-O
MW369.44 g/mol
LogP2.93
Rot. Bonds7

About [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate (PubChem CID 8006400) has the molecular formula C21H25N2O4+ and a molecular weight of 369.44 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
PubChem CID8006400
Molecular FormulaC21H25N2O4+
Molecular Weight369.44 g/mol
Exact Mass369.18
IUPAC Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc[nH+]c2N2CCCC2)cc1
InChIInChI=1S/C21H24N2O4/c1-3-26-17-10-8-16(9-11-17)19(24)15(2)27-21(25)18-7-6-12-22-20(18)23-13-4-5-14-23/h6-12,15H,3-5,13-14H2,1-2H3/p+1/t15-/m1/s1
InChIKeyCLYDNDJUVFUCBF-OAHLLOKOSA-O
XLogP2.93
TPSA69.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275153
propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7084955
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 45351914
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7760637
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822176
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763826
(1-oxo-1-phenylpropan-2-yl) 3-(4-ethoxyphenoxy)propanoate
CID 55317467

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
The IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate (CID 8006400) is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate is CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc[nH+]c2N2CCCC2)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
The InChIKey is CLYDNDJUVFUCBF-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H24N2O4/c1-3-26-17-10-8-16(9-11-17)19(24)15(2)27-21(25)18-7-6-12-22-20(18)23-13-4-5-14-23/h6-12,15H,3-5,13-14H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 8006400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).