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

C14H13N3O4 — CID 43355554

IUPAC1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C14H13N3O4/c18-13(17-7-1-2-11(17)14(19)20)10-5-3-9(4-6-10)12-16-15-8-21-12/h3-6,8,11H,1-2,7H2,(H,19,20)
InChIKeyIFYCBOZAYHBYKX-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.43
Rot. Bonds3

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

1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 43355554) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID43355554
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C14H13N3O4/c18-13(17-7-1-2-11(17)14(19)20)10-5-3-9(4-6-10)12-16-15-8-21-12/h3-6,8,11H,1-2,7H2,(H,19,20)
InChIKeyIFYCBOZAYHBYKX-UHFFFAOYSA-N
XLogP1.43
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63030571
azepan-1-yl-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 8869673
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2R)-1-(4-cyclohexylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119371394
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
(2R)-1-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 124661275
(2R)-1-(4-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 51663819
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2S)-1-(6-carbamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 125147875
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid (CID 43355554) is 1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1ccc(-c2nnco2)cc1.
What is the InChIKey of 1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IFYCBOZAYHBYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-13(17-7-1-2-11(17)14(19)20)10-5-3-9(4-6-10)12-16-15-8-21-12/h3-6,8,11H,1-2,7H2,(H,19,20).
What are the key properties of 1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid?
1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3,4-oxadiazol-2-yl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43355554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).