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

C22H23N3O4 — CID 10249979

IUPAC1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C22H23N3O4/c1-14(2)28-19-9-7-17(8-10-19)21-23-20(24-29-21)16-5-3-15(4-6-16)11-25-12-18(13-25)22(26)27/h3-10,14,18H,11-13H2,1-2H3,(H,26,27)
InChIKeyGTZFBQFSZBMRCX-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.71
Rot. Bonds7

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

1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 10249979) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID10249979
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C22H23N3O4/c1-14(2)28-19-9-7-17(8-10-19)21-23-20(24-29-21)16-5-3-15(4-6-16)11-25-12-18(13-25)22(26)27/h3-10,14,18H,11-13H2,1-2H3,(H,26,27)
InChIKeyGTZFBQFSZBMRCX-UHFFFAOYSA-N
XLogP3.71
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 10249979) is 1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)Oc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1.
What is the InChIKey of 1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GTZFBQFSZBMRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(2)28-19-9-7-17(8-10-19)21-23-20(24-29-21)16-5-3-15(4-6-16)11-25-12-18(13-25)22(26)27/h3-10,14,18H,11-13H2,1-2H3,(H,26,27).
What are the key properties of 1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 10249979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).