methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate

C11H15NO3 — CID 112710159

IUPACmethyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)cc(C)n1CC(C)=O
InChIInChI=1S/C11H15NO3/c1-7-5-8(2)12(6-9(3)13)10(7)11(14)15-4/h5H,6H2,1-4H3
InChIKeyTXWOGJQXUBPVQN-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.48
Rot. Bonds3

About methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate

methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate (PubChem CID 112710159) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate
PubChem CID112710159
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)cc(C)n1CC(C)=O
InChIInChI=1S/C11H15NO3/c1-7-5-8(2)12(6-9(3)13)10(7)11(14)15-4/h5H,6H2,1-4H3
InChIKeyTXWOGJQXUBPVQN-UHFFFAOYSA-N
XLogP1.48
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-hydroxyethyl)-3,5-dimethylpyrrole-2-carboxylate
CID 112709807
4-hydroxy-6-methyl-1-(2-oxopropyl)pyridin-2-one
CID 59085682
2-(5-methoxycarbonyl-2,3-dimethylpyrrol-1-yl)acetic acid
CID 83834960
methyl 5-(1-aminopropan-2-yl)-1,3-dimethylpyrrole-2-carboxylate
CID 112713844
methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate
CID 83825436
5-methoxycarbonyl-1,3-dimethylpyrrole-2-carboxylic acid
CID 13179844
ethane;ethyl 1,3,5-trimethylpyrrole-2-carboxylate
CID 155705747
3,5-dimethyl-1-prop-2-ynylpyrrole-2-carboxylic acid
CID 84616653
methyl 7-methoxy-2-methylindolizine-3-carboxylate
CID 178115619
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
methyl 2-methyl-4-(4-oxopentyl)benzoate
CID 11128237
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate (CID 112710159) is methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate is COC(=O)c1c(C)cc(C)n1CC(C)=O.
What is the InChIKey of methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate?
The InChIKey is TXWOGJQXUBPVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7-5-8(2)12(6-9(3)13)10(7)11(14)15-4/h5H,6H2,1-4H3.
What are the key properties of methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate?
methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-1-(2-oxopropyl)pyrrole-2-carboxylate is sourced from PubChem (CID 112710159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).