1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C24H27N3O3 — CID 10476387

IUPAC1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)12-16-4-10-19(11-5-16)22-25-21(26-30-22)18-8-6-17(7-9-18)13-27-14-20(15-27)23(28)29/h4-11,20H,12-15H2,1-3H3,(H,28,29)
InChIKeyLGOMWSIGEIXWPD-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.51
Rot. Bonds6

About 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 10476387) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID10476387
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)12-16-4-10-19(11-5-16)22-25-21(26-30-22)18-8-6-17(7-9-18)13-27-14-20(15-27)23(28)29/h4-11,20H,12-15H2,1-3H3,(H,28,29)
InChIKeyLGOMWSIGEIXWPD-UHFFFAOYSA-N
XLogP4.51
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-({4-[5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 9979368
1-({4-[5-(4-Butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 10045980
1-({4-[5-(4-Cyclopentylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 10408874
Merck SIP Agonist
CID 10430549
1-[(4-{5-[4-(3,3,3-Trifluoropropyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic acid
CID 11743459
4-[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747214
cis-3-{[(1R)-1-{4-[5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}ethyl]amino}cyclobutanecarboxylic acid
CID 42610387
1-{[4-(5-{4-[(1R)-3,3-difluorocyclopentyl]phenyl}-1,2,4-oxadiazol-3-yl)phenyl]methyl}azetidine-3-carboxylic acid
CID 11575787
1-{[4-(5-{4-[(1S)-3,3-difluorocyclopentyl]phenyl}-1,2,4-oxadiazol-3-yl)phenyl]methyl}azetidine-3-carboxylic acid
CID 11604577
1-({4-[5-(4-Tert-butylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 10249887
1-({4-[5-(4-Phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 10251062
1-({4-[5-(4-Propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)azetidine-3-carboxylic acid
CID 10317453

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 10476387) is 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1.
What is the InChIKey of 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LGOMWSIGEIXWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2,3)12-16-4-10-19(11-5-16)22-25-21(26-30-22)18-8-6-17(7-9-18)13-27-14-20(15-27)23(28)29/h4-11,20H,12-15H2,1-3H3,(H,28,29).
What are the key properties of 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 10476387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).