1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid

C14H12FN3O4 — CID 50965200

IUPAC1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C14H12FN3O4/c15-10-3-1-8(2-4-10)13-16-11(22-17-13)7-18-6-9(14(20)21)5-12(18)19/h1-4,9H,5-7H2,(H,20,21)
InChIKeyDQGPECFPYKSWHI-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.31
Rot. Bonds4

About 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50965200) has the molecular formula C14H12FN3O4 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50965200
Molecular FormulaC14H12FN3O4
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C14H12FN3O4/c15-10-3-1-8(2-4-10)13-16-11(22-17-13)7-18-6-9(14(20)21)5-12(18)19/h1-4,9H,5-7H2,(H,20,21)
InChIKeyDQGPECFPYKSWHI-UHFFFAOYSA-N
XLogP1.31
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442013
1-benzyl-5-oxo-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 78839031
N-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 165117378
(2S,6R)-4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-dimethylmorpholine
CID 26493802
(3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95138225
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 58404573
N,N-diethyl-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38151428
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
5-oxo-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 83193478
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 38151397

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50965200) is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2nc(-c3ccc(F)cc3)no2)C1.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is DQGPECFPYKSWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4/c15-10-3-1-8(2-4-10)13-16-11(22-17-13)7-18-6-9(14(20)21)5-12(18)19/h1-4,9H,5-7H2,(H,20,21).
What are the key properties of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50965200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).