(4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate

C18H21N2O3+ — CID 8000032

IUPAC(4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate
SMILESCc1ccc(COC(=O)c2cc(N3CCOCC3)cc[nH+]2)cc1
InChIInChI=1S/C18H20N2O3/c1-14-2-4-15(5-3-14)13-23-18(21)17-12-16(6-7-19-17)20-8-10-22-11-9-20/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyLRRJNLKIOYASQC-UHFFFAOYSA-O
MW313.38 g/mol
LogP2.00
Rot. Bonds4

About (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate

(4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate (PubChem CID 8000032) has the molecular formula C18H21N2O3+ and a molecular weight of 313.38 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate
PubChem CID8000032
Molecular FormulaC18H21N2O3+
Molecular Weight313.38 g/mol
Exact Mass313.15
IUPAC Name(4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate
SMILESCc1ccc(COC(=O)c2cc(N3CCOCC3)cc[nH+]2)cc1
InChIInChI=1S/C18H20N2O3/c1-14-2-4-15(5-3-14)13-23-18(21)17-12-16(6-7-19-17)20-8-10-22-11-9-20/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyLRRJNLKIOYASQC-UHFFFAOYSA-O
XLogP2.00
TPSA52.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Oxo-1,2-dihydroquinolin-3-yl)methyl pyridine-2-carboxylate
CID 665059
Ethyl 4-[(3-pyridinylcarbonyl)amino]-2-pyridinecarboxylate
CID 901912
Pyridine-2-carboxylic acid m-tolylcarbamoyl-methyl ester
CID 1088745
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
ethyl 3-morpholin-4-yl-4-phenyl-1H-pyrrole-2-carboxylate
CID 3239963
[2-Oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate
CID 2366016
4-(Methoxycarbonyl)benzyl 2-pyridinecarboxylate
CID 1088635
Benzyl pyridine-2-carboxylate
CID 2381230
Methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate
CID 66635017
US10513493, Example 23
CID 118302020
US10513493, Example 27
CID 118302023
2-(Diethylamino)-1-phenylethyl pyridine-4-carboxylate--hydrogen chloride (1/2)
CID 60243

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate (CID 8000032) is (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate is Cc1ccc(COC(=O)c2cc(N3CCOCC3)cc[nH+]2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate?
The InChIKey is LRRJNLKIOYASQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N2O3/c1-14-2-4-15(5-3-14)13-23-18(21)17-12-16(6-7-19-17)20-8-10-22-11-9-20/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate?
(4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-morpholin-4-ylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 8000032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).