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

C15H17N3O3 — CID 119904127

IUPAC1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(-c2noc(CN3CCC(C(=O)O)C3)n2)c1
InChIInChI=1S/C15H17N3O3/c1-10-3-2-4-11(7-10)14-16-13(21-17-14)9-18-6-5-12(8-18)15(19)20/h2-4,7,12H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyNLLQIFJIFLBHDW-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.95
Rot. Bonds4

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

1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904127) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID119904127
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(-c2noc(CN3CCC(C(=O)O)C3)n2)c1
InChIInChI=1S/C15H17N3O3/c1-10-3-2-4-11(7-10)14-16-13(21-17-14)9-18-6-5-12(8-18)15(19)20/h2-4,7,12H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyNLLQIFJIFLBHDW-UHFFFAOYSA-N
XLogP1.95
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904082
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929866
[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43929878
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
(2R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119913908
[(3R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 51728064
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 38139524
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 43926889
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 38139465
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylphenyl)piperidine-3-carboxamide
CID 43930153
1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904970

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 119904127) is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1cccc(-c2noc(CN3CCC(C(=O)O)C3)n2)c1.
What is the InChIKey of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NLLQIFJIFLBHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-3-2-4-11(7-10)14-16-13(21-17-14)9-18-6-5-12(8-18)15(19)20/h2-4,7,12H,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).