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

C16H24N2O5 — CID 166201370

IUPAC2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCN(CC)C(=O)C(C)OC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C16H24N2O5/c1-7-18(8-2)14(19)11(5)23-16(21)13-9(3)12(10(4)17-13)15(20)22-6/h11,17H,7-8H2,1-6H3
InChIKeyTXEMJAPPYHFLOJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.83
Rot. Bonds6

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

2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 166201370) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID166201370
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCN(CC)C(=O)C(C)OC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C16H24N2O5/c1-7-18(8-2)14(19)11(5)23-16(21)13-9(3)12(10(4)17-13)15(20)22-6/h11,17H,7-8H2,1-6H3
InChIKeyTXEMJAPPYHFLOJ-UHFFFAOYSA-N
XLogP1.83
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-methyl 2-O-[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17399935
4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16541323
2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17395690
4-O-methyl 2-O-[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 40811746
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450
methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674580
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
4-O-methyl 2-O-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41037060
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94199262
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535923
methyl 5-[2-(diethylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 29368914

Frequently Asked Questions

What is the IUPAC name of 2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 166201370) is 2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCN(CC)C(=O)C(C)OC(=O)c1[nH]c(C)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is TXEMJAPPYHFLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-7-18(8-2)14(19)11(5)23-16(21)13-9(3)12(10(4)17-13)15(20)22-6/h11,17H,7-8H2,1-6H3.
What are the key properties of 2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 166201370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).