tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate

C22H28FN3O3 — CID 139510091

IUPACtert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](c2ccc(F)cc2)c2nc(C3CC3)no2)CC1
InChIInChI=1S/C22H28FN3O3/c1-22(2,3)28-21(27)26-12-10-15(11-13-26)18(14-6-8-17(23)9-7-14)20-24-19(25-29-20)16-4-5-16/h6-9,15-16,18H,4-5,10-13H2,1-3H3/t18-/m1/s1
InChIKeyNYIDKXJLCAXNOB-GOSISDBHSA-N
MW401.48 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 139510091) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID139510091
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Nametert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](c2ccc(F)cc2)c2nc(C3CC3)no2)CC1
InChIInChI=1S/C22H28FN3O3/c1-22(2,3)28-21(27)26-12-10-15(11-13-26)18(14-6-8-17(23)9-7-14)20-24-19(25-29-20)16-4-5-16/h6-9,15-16,18H,4-5,10-13H2,1-3H3/t18-/m1/s1
InChIKeyNYIDKXJLCAXNOB-GOSISDBHSA-N
XLogP4.87
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate 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 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl (3R)-3-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-ethoxy-2-oxoethyl]pyrrolidine-1-carboxylate
CID 11003036
4-[(4-fluorophenyl)-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylic acid
CID 150072368
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl 4-[5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 11233605
5-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 60501468
tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
CID 155674403
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 55950542
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate (CID 139510091) is tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@@H](c2ccc(F)cc2)c2nc(C3CC3)no2)CC1.
What is the InChIKey of tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is NYIDKXJLCAXNOB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-22(2,3)28-21(27)26-12-10-15(11-13-26)18(14-6-8-17(23)9-7-14)20-24-19(25-29-20)16-4-5-16/h6-9,15-16,18H,4-5,10-13H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139510091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).