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

C16H18N2O5 — CID 17396545

IUPAC4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cccn2C)c1C
InChIInChI=1S/C16H18N2O5/c1-9-13(15(20)22-4)10(2)17-14(9)16(21)23-8-12(19)11-6-5-7-18(11)3/h5-7,17H,8H2,1-4H3
InChIKeyDFVCTUWUIILXHZ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.80
Rot. Bonds5

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

4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 17396545) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID17396545
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cccn2C)c1C
InChIInChI=1S/C16H18N2O5/c1-9-13(15(20)22-4)10(2)17-14(9)16(21)23-8-12(19)11-6-5-7-18(11)3/h5-7,17H,8H2,1-4H3
InChIKeyDFVCTUWUIILXHZ-UHFFFAOYSA-N
XLogP1.80
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-O-ethyl 2-O-[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278346
4-O-methyl 2-O-[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791287
2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283
2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 42983050
2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17393467
4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791254
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17415051
2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55320779
4-O-methyl 2-O-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 47015379
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396893
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 17396545) is 4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cccn2C)c1C.
What is the InChIKey of 4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is DFVCTUWUIILXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-9-13(15(20)22-4)10(2)17-14(9)16(21)23-8-12(19)11-6-5-7-18(11)3/h5-7,17H,8H2,1-4H3.
What are the key properties of 4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 17396545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).