(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C20H24N2O3 — CID 2385297

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCCCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H24N2O3/c1-15-13-18(16(2)22(15)17-9-5-3-6-10-17)20(24)25-14-19(23)21-11-7-4-8-12-21/h3,5-6,9-10,13H,4,7-8,11-12,14H2,1-2H3
InChIKeyLBKBIHGGHQDSIU-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.26
Rot. Bonds4

About (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2385297) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2385297
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCCCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H24N2O3/c1-15-13-18(16(2)22(15)17-9-5-3-6-10-17)20(24)25-14-19(23)21-11-7-4-8-12-21/h3,5-6,9-10,13H,4,7-8,11-12,14H2,1-2H3
InChIKeyLBKBIHGGHQDSIU-UHFFFAOYSA-N
XLogP3.26
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 3887060
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
CID 40572132
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 3551944
ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 35429062
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 55378821
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2553612
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2091356
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2385297) is (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N2CCCCC2)c(C)n1-c1ccccc1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is LBKBIHGGHQDSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-15-13-18(16(2)22(15)17-9-5-3-6-10-17)20(24)25-14-19(23)21-11-7-4-8-12-21/h3,5-6,9-10,13H,4,7-8,11-12,14H2,1-2H3.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2385297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).