1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid

C20H25N3O4 — CID 122119791

IUPAC1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccccc2-c2nc(C(C)(C)C)no2)C1
InChIInChI=1S/C20H25N3O4/c1-12-9-13(18(25)26)11-23(10-12)17(24)15-8-6-5-7-14(15)16-21-19(22-27-16)20(2,3)4/h5-8,12-13H,9-11H2,1-4H3,(H,25,26)
InChIKeyJTIMNBFUKNYEIJ-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.22
Rot. Bonds3

About 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119791) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119791
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccccc2-c2nc(C(C)(C)C)no2)C1
InChIInChI=1S/C20H25N3O4/c1-12-9-13(18(25)26)11-23(10-12)17(24)15-8-6-5-7-14(15)16-21-19(22-27-16)20(2,3)4/h5-8,12-13H,9-11H2,1-4H3,(H,25,26)
InChIKeyJTIMNBFUKNYEIJ-UHFFFAOYSA-N
XLogP3.22
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 139012091
[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542408
(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627904
4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one
CID 126813985
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 86901638
5-methyl-1-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122118114
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455
(2S)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]morpholine-2-carboxylic acid
CID 125120608
5-methyl-1-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122117997
5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119825
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid (CID 122119791) is 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccccc2-c2nc(C(C)(C)C)no2)C1.
What is the InChIKey of 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is JTIMNBFUKNYEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-12-9-13(18(25)26)11-23(10-12)17(24)15-8-6-5-7-14(15)16-21-19(22-27-16)20(2,3)4/h5-8,12-13H,9-11H2,1-4H3,(H,25,26).
What are the key properties of 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).