2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol

C14H17N3O2 — CID 136746254

IUPAC2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
SMILESCc1cc(-c2noc([C@@H]3CCCN3)n2)cc(C)c1O
InChIInChI=1S/C14H17N3O2/c1-8-6-10(7-9(2)12(8)18)13-16-14(19-17-13)11-4-3-5-15-11/h6-7,11,15,18H,3-5H2,1-2H3/t11-/m0/s1
InChIKeyXXIONWSIOXMRBE-NSHDSACASA-N
MW259.31 g/mol
LogP2.48
Rot. Bonds2

About 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol

2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 136746254) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
PubChem CID136746254
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
SMILESCc1cc(-c2noc([C@@H]3CCCN3)n2)cc(C)c1O
InChIInChI=1S/C14H17N3O2/c1-8-6-10(7-9(2)12(8)18)13-16-14(19-17-13)11-4-3-5-15-11/h6-7,11,15,18H,3-5H2,1-2H3/t11-/m0/s1
InChIKeyXXIONWSIOXMRBE-NSHDSACASA-N
XLogP2.48
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethyl-4-[5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136854683
3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 82626027
3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915212
3-(4-fluoro-3-methylphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93350964
6-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]naphthalen-2-ol
CID 137054165
3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 97179482
(5S)-5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 136854657
2-fluoro-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 136810089
4-(5-piperidin-2-yl-1,2,4-oxadiazol-3-yl)phenol
CID 135973873
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655
5-(azepan-2-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 64560736
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol (CID 136746254) is 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol is Cc1cc(-c2noc([C@@H]3CCCN3)n2)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is XXIONWSIOXMRBE-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-6-10(7-9(2)12(8)18)13-16-14(19-17-13)11-4-3-5-15-11/h6-7,11,15,18H,3-5H2,1-2H3/t11-/m0/s1.
What are the key properties of 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol?
2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 259.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 136746254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).