4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H28N2O5 — CID 18074126

IUPAC4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCCC2CC)c1C
InChIInChI=1S/C19H28N2O5/c1-5-14-9-7-8-10-21(14)15(22)11-26-19(24)17-12(3)16(13(4)20-17)18(23)25-6-2/h14,20H,5-11H2,1-4H3
InChIKeyUBQZUBDQMJUTBV-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.76
Rot. Bonds6

About 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 18074126) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID18074126
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCCC2CC)c1C
InChIInChI=1S/C19H28N2O5/c1-5-14-9-7-8-10-21(14)15(22)11-26-19(24)17-12(3)16(13(4)20-17)18(23)25-6-2/h14,20H,5-11H2,1-4H3
InChIKeyUBQZUBDQMJUTBV-UHFFFAOYSA-N
XLogP2.76
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572679
4-O-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8576129
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560726
2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55401252
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579335
1-[5-(2-ethylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 47101065
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 55304080
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557219
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 18074126) is 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCCC2CC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is UBQZUBDQMJUTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-5-14-9-7-8-10-21(14)15(22)11-26-19(24)17-12(3)16(13(4)20-17)18(23)25-6-2/h14,20H,5-11H2,1-4H3.
What are the key properties of 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 18074126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).