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

C21H20FN3O4 — CID 137385122

IUPAC1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(OCCF)cc4)n3)cc2)C1
InChIInChI=1S/C21H20FN3O4/c22-9-10-28-18-7-5-16(6-8-18)20-23-19(24-29-20)15-3-1-14(2-4-15)11-25-12-17(13-25)21(26)27/h1-8,17H,9-13H2,(H,26,27)
InChIKeyRVFFFKILMXZNGG-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.27
Rot. Bonds8

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

1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 137385122) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID137385122
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(OCCF)cc4)n3)cc2)C1
InChIInChI=1S/C21H20FN3O4/c22-9-10-28-18-7-5-16(6-8-18)20-23-19(24-29-20)15-3-1-14(2-4-15)11-25-12-17(13-25)21(26)27/h1-8,17H,9-13H2,(H,26,27)
InChIKeyRVFFFKILMXZNGG-UHFFFAOYSA-N
XLogP3.27
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.27
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-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 137385122) is 1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(OCCF)cc4)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RVFFFKILMXZNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-9-10-28-18-7-5-16(6-8-18)20-23-19(24-29-20)15-3-1-14(2-4-15)11-25-12-17(13-25)21(26)27/h1-8,17H,9-13H2,(H,26,27).
What are the key properties of 1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 137385122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).