(4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate

C19H21N2O5+ — CID 9455702

IUPAC(4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cc(N3CCOCC3)cc[nH+]2)cc1
InChIInChI=1S/C19H20N2O5/c1-2-25-18(22)14-3-5-16(6-4-14)26-19(23)17-13-15(7-8-20-17)21-9-11-24-12-10-21/h3-8,13H,2,9-12H2,1H3/p+1
InChIKeyGADRBVWNQUZZNU-UHFFFAOYSA-O
MW357.39 g/mol
LogP1.73
Rot. Bonds5

About (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate

(4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate (PubChem CID 9455702) has the molecular formula C19H21N2O5+ and a molecular weight of 357.39 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate
PubChem CID9455702
Molecular FormulaC19H21N2O5+
Molecular Weight357.39 g/mol
Exact Mass357.14
IUPAC Name(4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cc(N3CCOCC3)cc[nH+]2)cc1
InChIInChI=1S/C19H20N2O5/c1-2-25-18(22)14-3-5-16(6-4-14)26-19(23)17-13-15(7-8-20-17)21-9-11-24-12-10-21/h3-8,13H,2,9-12H2,1H3/p+1
InChIKeyGADRBVWNQUZZNU-UHFFFAOYSA-O
XLogP1.73
TPSA79.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate (CID 9455702) is (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate is CCOC(=O)c1ccc(OC(=O)c2cc(N3CCOCC3)cc[nH+]2)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate?
The InChIKey is GADRBVWNQUZZNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O5/c1-2-25-18(22)14-3-5-16(6-4-14)26-19(23)17-13-15(7-8-20-17)21-9-11-24-12-10-21/h3-8,13H,2,9-12H2,1H3/p+1.
What are the key properties of (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate?
(4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) 4-morpholin-4-ylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 9455702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).