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

C18H26N2O5 — CID 46791288

IUPAC2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)CC(C)C2)c1C
InChIInChI=1S/C18H26N2O5/c1-10-6-11(2)8-20(7-10)14(21)9-25-18(23)16-12(3)15(13(4)19-16)17(22)24-5/h10-11,19H,6-9H2,1-5H3
InChIKeyWBCIWBWGRHTFDV-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.08
Rot. Bonds4

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

2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 46791288) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID46791288
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)CC(C)C2)c1C
InChIInChI=1S/C18H26N2O5/c1-10-6-11(2)8-20(7-10)14(21)9-25-18(23)16-12(3)15(13(4)19-16)17(22)24-5/h10-11,19H,6-9H2,1-5H3
InChIKeyWBCIWBWGRHTFDV-UHFFFAOYSA-N
XLogP2.08
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-O-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508865
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597849
2-O-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8509037
4-O-methyl 2-O-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557790
4-O-methyl 2-O-(2-morpholin-4-yl-2-oxoethyl) 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 17446674
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579318
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515943
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515940
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560896
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277413
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699595

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 46791288) is 2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)CC(C)C2)c1C.
What is the InChIKey of 2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is WBCIWBWGRHTFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-10-6-11(2)8-20(7-10)14(21)9-25-18(23)16-12(3)15(13(4)19-16)17(22)24-5/h10-11,19H,6-9H2,1-5H3.
What are the key properties of 2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 46791288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).