[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C18H24N2O4 — CID 4283739

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2cccn2C)c1C
InChIInChI=1S/C18H24N2O4/c1-12-9-15(14(3)20(12)13(2)10-23-5)17(21)11-24-18(22)16-7-6-8-19(16)4/h6-9,13H,10-11H2,1-5H3
InChIKeyMQMDASMQROIEKJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.69
Rot. Bonds7

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4283739) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4283739
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2cccn2C)c1C
InChIInChI=1S/C18H24N2O4/c1-12-9-15(14(3)20(12)13(2)10-23-5)17(21)11-24-18(22)16-7-6-8-19(16)4/h6-9,13H,10-11H2,1-5H3
InChIKeyMQMDASMQROIEKJ-UHFFFAOYSA-N
XLogP2.69
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 4283739) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is COCC(C)n1c(C)cc(C(=O)COC(=O)c2cccn2C)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is MQMDASMQROIEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12-9-15(14(3)20(12)13(2)10-23-5)17(21)11-24-18(22)16-7-6-8-19(16)4/h6-9,13H,10-11H2,1-5H3.
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4283739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).