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

C15H21N3O6 — CID 16501873

IUPAC2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)NC(=O)NC)c1C
InChIInChI=1S/C15H21N3O6/c1-6-23-14(21)11-7(2)10(8(3)17-11)13(20)24-9(4)12(19)18-15(22)16-5/h9,17H,6H2,1-5H3,(H2,16,18,19,22)
InChIKeyRHGBCTCPKYZOMQ-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.81
Rot. Bonds5

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

2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 16501873) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID16501873
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)NC(=O)NC)c1C
InChIInChI=1S/C15H21N3O6/c1-6-23-14(21)11-7(2)10(8(3)17-11)13(20)24-9(4)12(19)18-15(22)16-5/h9,17H,6H2,1-5H3,(H2,16,18,19,22)
InChIKeyRHGBCTCPKYZOMQ-UHFFFAOYSA-N
XLogP0.81
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-ethyl 4-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198438
2-O-ethyl 4-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278691
2-O-ethyl 4-O-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198564
2-O-ethyl 4-O-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638956
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
4-O-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501870
4-O-ethyl 2-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278474
2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278704
4-O-[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601255
2-O-ethyl 4-O-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278697
4-O-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198525
2-O-[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634450

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 16501873) is 2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)NC(=O)NC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is RHGBCTCPKYZOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-6-23-14(21)11-7(2)10(8(3)17-11)13(20)24-9(4)12(19)18-15(22)16-5/h9,17H,6H2,1-5H3,(H2,16,18,19,22).
What are the key properties of 2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 339.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 16501873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).