[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H22FN3O5 — CID 8948397

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C18H22FN3O5/c1-18(2,3)26-17(24)20-10-4-5-15(23)25-11-14-21-16(22-27-14)12-6-8-13(19)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,20,24)
InChIKeyRKBUABOIWPFZLW-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.22
Rot. Bonds7

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8948397) has the molecular formula C18H22FN3O5 and a molecular weight of 379.39 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8948397
Molecular FormulaC18H22FN3O5
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C18H22FN3O5/c1-18(2,3)26-17(24)20-10-4-5-15(23)25-11-14-21-16(22-27-14)12-6-8-13(19)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,20,24)
InChIKeyRKBUABOIWPFZLW-UHFFFAOYSA-N
XLogP3.22
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 171336753
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948659
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647155
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
CID 39704791
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948709
tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate
CID 170422176
N-(2-amino-2-methylpropyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119628613
tert-butyl N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55999350
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(thiophen-2-ylsulfonyl)amino]butanoate
CID 42412405
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
CID 18171214

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8948397) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NCCCC(=O)OCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is RKBUABOIWPFZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O5/c1-18(2,3)26-17(24)20-10-4-5-15(23)25-11-14-21-16(22-27-14)12-6-8-13(19)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,20,24).
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 379.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8948397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).