2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol

C21H31N3O2 — CID 135492550

IUPAC2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(CN3CCCC3)no2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31N3O2/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)19-22-17(23-26-19)13-24-9-7-8-10-24/h11-12,25H,7-10,13H2,1-6H3
InChIKeyMWBUUXKWIZSYDS-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.63
Rot. Bonds3

About 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol

2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 135492550) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID135492550
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(CN3CCCC3)no2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31N3O2/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)19-22-17(23-26-19)13-24-9-7-8-10-24/h11-12,25H,7-10,13H2,1-6H3
InChIKeyMWBUUXKWIZSYDS-UHFFFAOYSA-N
XLogP4.63
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-Di-tert-butyl-4-(3-methyl-[1,2,4]oxadiazol-5-yl)-phenol
CID 135449128
2,6-Di-tert-butyl-4-(3-chloromethyl-[1,2,4]oxadiazol-5-yl)-phenol
CID 135499967
2,6-Di-tert-butyl-4-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenol
CID 135527032
4-[3-(1-Methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 135567363
4-[3-(2-methylphenyl)-2H-1,2,4-oxadiazol-5-ylidene]cyclohexa-2,5-dien-1-one
CID 798302
2,6-Ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol;hydrochloride
CID 136179539
2,6-Ditert-butyl-4-[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol;hydrochloride
CID 136179541
4-(3-Amino-[1,2,4]oxadiazol-5-yl)-2,6-di-tert-butyl-phenol
CID 135400958
N-[5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-[1,2,4]oxadiazol-3-yl]-formimidic acid ethyl ester
CID 135543619
4-(3-Pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 136699782
4-[3-(1-Methylpyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137649194
N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide
CID 135464135

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol (CID 135492550) is 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol is CC(C)(C)c1cc(-c2nc(CN3CCCC3)no2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is MWBUUXKWIZSYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)19-22-17(23-26-19)13-24-9-7-8-10-24/h11-12,25H,7-10,13H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol?
2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 357.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 135492550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).