(4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate

C19H21N2O4+ — CID 9455755

IUPAC(4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc[nH+]c2N2CCCC2)cc1
InChIInChI=1S/C19H20N2O4/c1-2-24-18(22)14-7-9-15(10-8-14)25-19(23)16-6-5-11-20-17(16)21-12-3-4-13-21/h5-11H,2-4,12-13H2,1H3/p+1
InChIKeyAMKWDSWHHSSAIY-UHFFFAOYSA-O
MW341.39 g/mol
LogP2.50
Rot. Bonds5

About (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate

(4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate (PubChem CID 9455755) has the molecular formula C19H21N2O4+ and a molecular weight of 341.39 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
PubChem CID9455755
Molecular FormulaC19H21N2O4+
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name(4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc[nH+]c2N2CCCC2)cc1
InChIInChI=1S/C19H20N2O4/c1-2-24-18(22)14-7-9-15(10-8-14)25-19(23)16-6-5-11-20-17(16)21-12-3-4-13-21/h5-11H,2-4,12-13H2,1H3/p+1
InChIKeyAMKWDSWHHSSAIY-UHFFFAOYSA-O
XLogP2.50
TPSA69.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
CID 8006400
(4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate
CID 9455702
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 53092804
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
ethyl benzoate;phthalic acid
CID 159584831
(4-butoxycarbonylphenyl) piperidine-1-carboxylate
CID 13371959
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
N-[2-(2-ethylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyridin-1-ium-3-carboxamide
CID 9488208
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate (CID 9455755) is (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate is CCOC(=O)c1ccc(OC(=O)c2ccc[nH+]c2N2CCCC2)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
The InChIKey is AMKWDSWHHSSAIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O4/c1-2-24-18(22)14-7-9-15(10-8-14)25-19(23)16-6-5-11-20-17(16)21-12-3-4-13-21/h5-11H,2-4,12-13H2,1H3/p+1.
What are the key properties of (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate?
(4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 9455755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).