tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate

C19H29F2N3O3 — CID 170621567

IUPACtert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(c2nc(C3CC(F)(F)C3)no2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29F2N3O3/c1-12(2)18(6-8-24(9-7-18)16(25)26-17(3,4)5)15-22-14(23-27-15)13-10-19(20,21)11-13/h12-13H,6-11H2,1-5H3
InChIKeyRRHZTKSDSAUBNK-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate

tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate (PubChem CID 170621567) has the molecular formula C19H29F2N3O3 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate
PubChem CID170621567
Molecular FormulaC19H29F2N3O3
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Nametert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(c2nc(C3CC(F)(F)C3)no2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29F2N3O3/c1-12(2)18(6-8-24(9-7-18)16(25)26-17(3,4)5)15-22-14(23-27-15)13-10-19(20,21)11-13/h12-13H,6-11H2,1-5H3
InChIKeyRRHZTKSDSAUBNK-UHFFFAOYSA-N
XLogP4.51
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-[4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carbonyl]-4-hydroxy-5,5-dimethylpiperidine-1-carboxylate
CID 176759243
[3-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-3-propan-2-ylazetidin-1-yl]-[(7S,9R)-9-hydroxy-6-azaspiro[3.5]nonan-7-yl]methanone
CID 176759332
tert-butyl 4-[(S)-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 139510091
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
CID 138039661
tert-butyl (4S)-4-amino-2,2-difluoro-8-azaspiro[4.5]decane-8-carboxylate
CID 155904836
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 55950542
tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate
CID 176759536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate (CID 170621567) is tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate is CC(C)C1(c2nc(C3CC(F)(F)C3)no2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is RRHZTKSDSAUBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O3/c1-12(2)18(6-8-24(9-7-18)16(25)26-17(3,4)5)15-22-14(23-27-15)13-10-19(20,21)11-13/h12-13H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate?
tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 170621567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).