butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate

C17H22F3N3O3 — CID 175808659

IUPACbutyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(C23CC(c4nnc(CC(F)(F)F)o4)(C2)C3)C1
InChIInChI=1S/C17H22F3N3O3/c1-2-3-4-25-14(24)23-6-11(7-23)15-8-16(9-15,10-15)13-22-21-12(26-13)5-17(18,19)20/h11H,2-10H2,1H3
InChIKeyLNNPWSHPBCHKKM-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.46
Rot. Bonds6

About butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate

butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (PubChem CID 175808659) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
PubChem CID175808659
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Namebutyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(C23CC(c4nnc(CC(F)(F)F)o4)(C2)C3)C1
InChIInChI=1S/C17H22F3N3O3/c1-2-3-4-25-14(24)23-6-11(7-23)15-8-16(9-15,10-15)13-22-21-12(26-13)5-17(18,19)20/h11H,2-10H2,1H3
InChIKeyLNNPWSHPBCHKKM-UHFFFAOYSA-N
XLogP3.46
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The IUPAC name of butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (CID 175808659) is butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.
What is the SMILES notation for butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The canonical SMILES for butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is CCCCOC(=O)N1CC(C23CC(c4nnc(CC(F)(F)F)o4)(C2)C3)C1.
What is the InChIKey of butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The InChIKey is LNNPWSHPBCHKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-2-3-4-25-14(24)23-6-11(7-23)15-8-16(9-15,10-15)13-22-21-12(26-13)5-17(18,19)20/h11H,2-10H2,1H3.
What are the key properties of butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate has a molecular weight of 373.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is sourced from PubChem (CID 175808659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).