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

C24H27N3O3 — CID 10363915

IUPAC1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C24H27N3O3/c1-4-24(2,3)20-11-9-18(10-12-20)22-25-21(26-30-22)17-7-5-16(6-8-17)13-27-14-19(15-27)23(28)29/h5-12,19H,4,13-15H2,1-3H3,(H,28,29)
InChIKeyZQHLJZUCUJZZRV-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.61
Rot. Bonds7

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

1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 10363915) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID10363915
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C24H27N3O3/c1-4-24(2,3)20-11-9-18(10-12-20)22-25-21(26-30-22)17-7-5-16(6-8-17)13-27-14-19(15-27)23(28)29/h5-12,19H,4,13-15H2,1-3H3,(H,28,29)
InChIKeyZQHLJZUCUJZZRV-UHFFFAOYSA-N
XLogP4.61
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 10363915) is 1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1.
What is the InChIKey of 1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZQHLJZUCUJZZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-24(2,3)20-11-9-18(10-12-20)22-25-21(26-30-22)17-7-5-16(6-8-17)13-27-14-19(15-27)23(28)29/h5-12,19H,4,13-15H2,1-3H3,(H,28,29).
What are the key properties of 1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[4-(2-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 4.61, 7 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-methylbutan-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 10363915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).