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

C12H16INO4 — CID 10713855

IUPACmethyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C)[nH]c(I)c1CC(=O)OC
InChIInChI=1S/C12H16INO4/c1-7-8(4-5-10(15)17-2)9(12(13)14-7)6-11(16)18-3/h14H,4-6H2,1-3H3
InChIKeyIELZZYZYRLVDBJ-UHFFFAOYSA-N
MW365.17 g/mol
LogP1.75
Rot. Bonds5

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

methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate (PubChem CID 10713855) has the molecular formula C12H16INO4 and a molecular weight of 365.17 g/mol. Its IUPAC name is methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate
PubChem CID10713855
Molecular FormulaC12H16INO4
Molecular Weight365.17 g/mol
Exact Mass365.01
IUPAC Namemethyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c(C)[nH]c(I)c1CC(=O)OC
InChIInChI=1S/C12H16INO4/c1-7-8(4-5-10(15)17-2)9(12(13)14-7)6-11(16)18-3/h14H,4-6H2,1-3H3
InChIKeyIELZZYZYRLVDBJ-UHFFFAOYSA-N
XLogP1.75
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate (CID 10713855) is methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c(C)[nH]c(I)c1CC(=O)OC.
What is the InChIKey of methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate?
The InChIKey is IELZZYZYRLVDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO4/c1-7-8(4-5-10(15)17-2)9(12(13)14-7)6-11(16)18-3/h14H,4-6H2,1-3H3.
What are the key properties of methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate?
methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 365.17 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 10713855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).