1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid

C11H10IN3O5 — CID 168690785

IUPAC1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1nc(I)cnc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H10IN3O5/c1-20-11(19)8-9(13-3-6(12)14-8)15-4-5(10(17)18)2-7(15)16/h3,5H,2,4H2,1H3,(H,17,18)
InChIKeyGZEAVJVFBWPYDM-UHFFFAOYSA-N
MW391.12 g/mol
LogP0.31
Rot. Bonds3

About 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690785) has the molecular formula C11H10IN3O5 and a molecular weight of 391.12 g/mol. Its IUPAC name is 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690785
Molecular FormulaC11H10IN3O5
Molecular Weight391.12 g/mol
Exact Mass390.97
IUPAC Name1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1nc(I)cnc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H10IN3O5/c1-20-11(19)8-9(13-3-6(12)14-8)15-4-5(10(17)18)2-7(15)16/h3,5H,2,4H2,1H3,(H,17,18)
InChIKeyGZEAVJVFBWPYDM-UHFFFAOYSA-N
XLogP0.31
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.12
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168666730
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168656329
1-(3-methoxycarbonyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690786
1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691970
methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
CID 168693362
methyl 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168696464
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
1-(3-amino-5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692100
1-(5-aminopyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692302
5-bromo-2-(4-carboxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168691534
methyl 1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694945
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690785) is 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid is COC(=O)c1nc(I)cnc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is GZEAVJVFBWPYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O5/c1-20-11(19)8-9(13-3-6(12)14-8)15-4-5(10(17)18)2-7(15)16/h3,5H,2,4H2,1H3,(H,17,18).
What are the key properties of 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 391.12 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).