ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate

C24H30N2O5 — CID 7616282

IUPACethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCCC[C@@H]2CCO)c1-c1ccc(C)cc1
InChIInChI=1S/C24H30N2O5/c1-4-31-24(30)19-16(3)25-21(20(19)17-10-8-15(2)9-11-17)22(28)23(29)26-13-6-5-7-18(26)12-14-27/h8-11,18,25,27H,4-7,12-14H2,1-3H3/t18-/m1/s1
InChIKeyLTKOPRQDHPLLDV-GOSISDBHSA-N
MW426.51 g/mol
LogP3.42
Rot. Bonds7

About ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 7616282) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID7616282
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Nameethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCCC[C@@H]2CCO)c1-c1ccc(C)cc1
InChIInChI=1S/C24H30N2O5/c1-4-31-24(30)19-16(3)25-21(20(19)17-10-8-15(2)9-11-17)22(28)23(29)26-13-6-5-7-18(26)12-14-27/h8-11,18,25,27H,4-7,12-14H2,1-3H3/t18-/m1/s1
InChIKeyLTKOPRQDHPLLDV-GOSISDBHSA-N
XLogP3.42
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616284
ethyl 5-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616300
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione
CID 110886980
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616636
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616465
2-amino-1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312033
4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 18074126
ethyl 2-methyl-5-[2-(2-methylanilino)-2-oxoacetyl]-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616366
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
ethyl 5-[2-(3-methoxypropylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616314

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (CID 7616282) is ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCCC[C@@H]2CCO)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is LTKOPRQDHPLLDV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-4-31-24(30)19-16(3)25-21(20(19)17-10-8-15(2)9-11-17)22(28)23(29)26-13-6-5-7-18(26)12-14-27/h8-11,18,25,27H,4-7,12-14H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).