3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

C13H12IN3O3 — CID 155012998

IUPAC3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3ccc(I)cc3)no2)C1
InChIInChI=1S/C13H12IN3O3/c14-10-3-1-8(2-4-10)11-15-12(20-16-11)9-5-6-17(7-9)13(18)19/h1-4,9H,5-7H2,(H,18,19)
InChIKeyKIRLIWLPHKYBEH-UHFFFAOYSA-N
MW385.16 g/mol
LogP2.81
Rot. Bonds2

About 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 155012998) has the molecular formula C13H12IN3O3 and a molecular weight of 385.16 g/mol. Its IUPAC name is 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID155012998
Molecular FormulaC13H12IN3O3
Molecular Weight385.16 g/mol
Exact Mass384.99
IUPAC Name3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3ccc(I)cc3)no2)C1
InChIInChI=1S/C13H12IN3O3/c14-10-3-1-8(2-4-10)11-15-12(20-16-11)9-5-6-17(7-9)13(18)19/h1-4,9H,5-7H2,(H,18,19)
InChIKeyKIRLIWLPHKYBEH-UHFFFAOYSA-N
XLogP2.81
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 52.81
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

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 154385499
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 61339415
(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155012974
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167
[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 87053040
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 68930683
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 87053047
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95277119

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (CID 155012998) is 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(-c3ccc(I)cc3)no2)C1.
What is the InChIKey of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is KIRLIWLPHKYBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O3/c14-10-3-1-8(2-4-10)11-15-12(20-16-11)9-5-6-17(7-9)13(18)19/h1-4,9H,5-7H2,(H,18,19).
What are the key properties of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 385.16 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155012998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).