methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate

C13H17NO5 — CID 14056695

IUPACmethyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C=O)[nH]c(C)c1CC(=O)OC
InChIInChI=1S/C13H17NO5/c1-8-10(6-13(17)19-3)9(11(7-15)14-8)4-5-12(16)18-2/h7,14H,4-6H2,1-3H3
InChIKeyPJJNJARFAOJINW-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.96
Rot. Bonds6

About methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate

methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate (PubChem CID 14056695) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
PubChem CID14056695
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C=O)[nH]c(C)c1CC(=O)OC
InChIInChI=1S/C13H17NO5/c1-8-10(6-13(17)19-3)9(11(7-15)14-8)4-5-12(16)18-2/h7,14H,4-6H2,1-3H3
InChIKeyPJJNJARFAOJINW-UHFFFAOYSA-N
XLogP0.96
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate (CID 14056695) is methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c(C=O)[nH]c(C)c1CC(=O)OC.
What is the InChIKey of methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate?
The InChIKey is PJJNJARFAOJINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8-10(6-13(17)19-3)9(11(7-15)14-8)4-5-12(16)18-2/h7,14H,4-6H2,1-3H3.
What are the key properties of methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate?
methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 267.28 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-formyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 14056695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).