5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid

C13H13N3O4S — CID 50953797

IUPAC5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2noc(Cc3cccs3)n2)C1
InChIInChI=1S/C13H13N3O4S/c17-12-4-8(13(18)19)6-16(12)7-10-14-11(20-15-10)5-9-2-1-3-21-9/h1-3,8H,4-7H2,(H,18,19)
InChIKeyVKRXAADOCWADMQ-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.15
Rot. Bonds5

About 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 50953797) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID50953797
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2noc(Cc3cccs3)n2)C1
InChIInChI=1S/C13H13N3O4S/c17-12-4-8(13(18)19)6-16(12)7-10-14-11(20-15-10)5-9-2-1-3-21-9/h1-3,8H,4-7H2,(H,18,19)
InChIKeyVKRXAADOCWADMQ-UHFFFAOYSA-N
XLogP1.15
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

5-oxo-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 83193478
3-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079627
[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660341
methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
CID 6932471
(3S)-5-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95123541
N'-hydroxy-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboximidamide
CID 138111652
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50965200
(3S)-1-benzyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7830959
1-benzyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 4782295
(3aR,6aR)-4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 154922223
1-propan-2-yl-N-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-4-carboxamide
CID 74249537
(3S)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95138021

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 50953797) is 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2noc(Cc3cccs3)n2)C1.
What is the InChIKey of 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VKRXAADOCWADMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-12-4-8(13(18)19)6-16(12)7-10-14-11(20-15-10)5-9-2-1-3-21-9/h1-3,8H,4-7H2,(H,18,19).
What are the key properties of 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50953797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).