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

C23H25N3O3 — CID 11502026

IUPAC1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)o2)cc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-25-24-20(29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)
InChIKeyCCKXTEGCXIXMQR-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.22
Rot. Bonds5

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

1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11502026) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11502026
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)o2)cc1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-25-24-20(29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)
InChIKeyCCKXTEGCXIXMQR-UHFFFAOYSA-N
XLogP4.22
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(5-(2-Methylphenyl)-1,3,4-oxadiazol-2-yl)benzoic acid
CID 16227570
2-Methyl-5-{4-methyl-3-[4-(piperidin-1-ylcarbonyl)phenyl]phenyl}-1,3,4-oxadiazole
CID 25093468
4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic Acid
CID 11220119
Azepan-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 661182
4-[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 17511959
2-[(4-Tert-butylphenyl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 145965290
2-[2-(4-Tert-butylphenyl)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 145967304
2-[(E)-2-(4-tert-butylphenyl)ethenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 145976335
[4-(5-Phenyl-1,3,4-oxadiazol-2-yl)phenyl]-piperidin-1-ylmethanone
CID 720121
2-[methyl-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]amino]ethanol
CID 38030662
2-[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-5-phenyl-1,3,4-oxadiazole
CID 51137222
N,N-bis(methylethyl)[4-(5-phenyl(1,3,4-oxadiazol-2-yl))phenyl]carboxamide
CID 683365

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 11502026) is 1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)(C)c1ccc(-c2nnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)o2)cc1.
What is the InChIKey of 1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CCKXTEGCXIXMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-25-24-20(29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28).
What are the key properties of 1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11502026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).