1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid

C9H8IN3O3 — CID 168691970

IUPAC1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ncc(I)cn2)C1
InChIInChI=1S/C9H8IN3O3/c10-6-2-11-9(12-3-6)13-4-5(8(15)16)1-7(13)14/h2-3,5H,1,4H2,(H,15,16)
InChIKeyVCZHWYQJODDQJJ-UHFFFAOYSA-N
MW333.09 g/mol
LogP0.52
Rot. Bonds2

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

1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691970) has the molecular formula C9H8IN3O3 and a molecular weight of 333.09 g/mol. Its IUPAC name is 1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691970
Molecular FormulaC9H8IN3O3
Molecular Weight333.09 g/mol
Exact Mass332.96
IUPAC Name1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ncc(I)cn2)C1
InChIInChI=1S/C9H8IN3O3/c10-6-2-11-9(12-3-6)13-4-5(8(15)16)1-7(13)14/h2-3,5H,1,4H2,(H,15,16)
InChIKeyVCZHWYQJODDQJJ-UHFFFAOYSA-N
XLogP0.52
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.09
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691966
1-(5-aminopyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692302
5-oxo-1-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 82672144
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
(3R)-5-oxo-1-pyrazin-2-ylpyrrolidine-3-carboxylic acid
CID 28875657
1-(3-chloro-5-iodo-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691565
1-(2-amino-5-iodophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691866
methyl 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168696464
1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690785
5-oxo-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidine-3-carboxylic acid
CID 168690508

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691970) is 1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ncc(I)cn2)C1.
What is the InChIKey of 1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is VCZHWYQJODDQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O3/c10-6-2-11-9(12-3-6)13-4-5(8(15)16)1-7(13)14/h2-3,5H,1,4H2,(H,15,16).
What are the key properties of 1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 333.09 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).