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

C22H23N3O3 — CID 10317453

IUPAC1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C22H23N3O3/c1-2-3-15-4-10-18(11-5-15)21-23-20(24-28-21)17-8-6-16(7-9-17)12-25-13-19(14-25)22(26)27/h4-11,19H,2-3,12-14H2,1H3,(H,26,27)
InChIKeyKVWDBAIEXNLWNP-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.87
Rot. Bonds7

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

1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 10317453) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID10317453
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C22H23N3O3/c1-2-3-15-4-10-18(11-5-15)21-23-20(24-28-21)17-8-6-16(7-9-17)12-25-13-19(14-25)22(26)27/h4-11,19H,2-3,12-14H2,1H3,(H,26,27)
InChIKeyKVWDBAIEXNLWNP-UHFFFAOYSA-N
XLogP3.87
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.87
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-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 10317453) is 1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1.
What is the InChIKey of 1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KVWDBAIEXNLWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-3-15-4-10-18(11-5-15)21-23-20(24-28-21)17-8-6-16(7-9-17)12-25-13-19(14-25)22(26)27/h4-11,19H,2-3,12-14H2,1H3,(H,26,27).
What are the key properties of 1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 3.87, 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-propylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 10317453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).