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

C16H19N3O3 — CID 119904663

IUPAC1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1nc(Cc2ccccc2)no1)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H19N3O3/c1-11(19-8-7-13(10-19)16(20)21)15-17-14(18-22-15)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,21)
InChIKeyJCWQUISBYJTMLZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.13
Rot. Bonds5

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

1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904663) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID119904663
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1nc(Cc2ccccc2)no1)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H19N3O3/c1-11(19-8-7-13(10-19)16(20)21)15-17-14(18-22-15)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,21)
InChIKeyJCWQUISBYJTMLZ-UHFFFAOYSA-N
XLogP2.13
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylpiperazine-1-carboxamide
CID 94172116
tert-butyl 4-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 42958503
2-[4-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-N-cyclopentylacetamide
CID 51727825
[(3R,4R)-1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759581
3-benzyl-5-[(1R)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95777047
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
1-[1-[1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]ethanol
CID 111461981
2-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
CID 78870822
(3R)-1-[(2R)-1-phenylpropan-2-yl]pyrrolidine-3-carboxylic acid
CID 129413681
5-[1-(4-benzylpiperidin-1-yl)ethyl]-3-ethyl-1,2,4-oxadiazole
CID 75805432
3-[4-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 51940356
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
CID 103500383

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 119904663) is 1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid is CC(c1nc(Cc2ccccc2)no1)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JCWQUISBYJTMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11(19-8-7-13(10-19)16(20)21)15-17-14(18-22-15)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,21).
What are the key properties of 1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid?
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).