methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate

C11H15NO4 — CID 146261082

IUPACmethyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate
SMILESCOC(=O)CCCn1ccc(C(=O)OC)c1
InChIInChI=1S/C11H15NO4/c1-15-10(13)4-3-6-12-7-5-9(8-12)11(14)16-2/h5,7-8H,3-4,6H2,1-2H3
InChIKeyWTVAFOCLBDNJBJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.23
Rot. Bonds5

About methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate

methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate (PubChem CID 146261082) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate
PubChem CID146261082
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate
SMILESCOC(=O)CCCn1ccc(C(=O)OC)c1
InChIInChI=1S/C11H15NO4/c1-15-10(13)4-3-6-12-7-5-9(8-12)11(14)16-2/h5,7-8H,3-4,6H2,1-2H3
InChIKeyWTVAFOCLBDNJBJ-UHFFFAOYSA-N
XLogP1.23
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate (CID 146261082) is methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate is COC(=O)CCCn1ccc(C(=O)OC)c1.
What is the InChIKey of methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate?
The InChIKey is WTVAFOCLBDNJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-10(13)4-3-6-12-7-5-9(8-12)11(14)16-2/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate?
methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate is sourced from PubChem (CID 146261082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).