1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid

C14H14FN3O3 — CID 81156261

IUPAC1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCc2noc(-c3ccc(F)cc3)n2)CCC1
InChIInChI=1S/C14H14FN3O3/c15-10-4-2-9(3-5-10)12-17-11(18-21-12)8-16-14(13(19)20)6-1-7-14/h2-5,16H,1,6-8H2,(H,19,20)
InChIKeyXGXLRORVTLQLBX-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.97
Rot. Bonds5

About 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid

1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 81156261) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID81156261
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCc2noc(-c3ccc(F)cc3)n2)CCC1
InChIInChI=1S/C14H14FN3O3/c15-10-4-2-9(3-5-10)12-17-11(18-21-12)8-16-14(13(19)20)6-1-7-14/h2-5,16H,1,6-8H2,(H,19,20)
InChIKeyXGXLRORVTLQLBX-UHFFFAOYSA-N
XLogP1.97
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid (CID 81156261) is 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid is O=C(O)C1(NCc2noc(-c3ccc(F)cc3)n2)CCC1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is XGXLRORVTLQLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-10-4-2-9(3-5-10)12-17-11(18-21-12)8-16-14(13(19)20)6-1-7-14/h2-5,16H,1,6-8H2,(H,19,20).
What are the key properties of 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid?
1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81156261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).