tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid

C17H20F3N3O4 — CID 134205414

IUPACtert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C)(C)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C17H20F3N3O4/c1-15(2,3)23(14(24)25)16(4,5)13-21-12(22-27-13)10-6-8-11(9-7-10)26-17(18,19)20/h6-9H,1-5H3,(H,24,25)
InChIKeyZGKHNLOROMBQNQ-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid

tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid (PubChem CID 134205414) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
PubChem CID134205414
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Nametert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C)(C)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C17H20F3N3O4/c1-15(2,3)23(14(24)25)16(4,5)13-21-12(22-27-13)10-6-8-11(9-7-10)26-17(18,19)20/h6-9H,1-5H3,(H,24,25)
InChIKeyZGKHNLOROMBQNQ-UHFFFAOYSA-N
XLogP4.65
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate
CID 122581775
3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
N-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 29152262
1-(4-chlorophenyl)-4-hydroxy-3-(hydroxymethyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-one
CID 134343576
(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 145159612
N,N-ditert-butyl-4-(trifluoromethoxy)benzamide
CID 59614232
5-(3-fluoro-2,3-dimethylbutan-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 15526324
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
CID 66699224
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 50928509

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid (CID 134205414) is tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C(C)(C)c1nc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid?
The InChIKey is ZGKHNLOROMBQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-15(2,3)23(14(24)25)16(4,5)13-21-12(22-27-13)10-6-8-11(9-7-10)26-17(18,19)20/h6-9H,1-5H3,(H,24,25).
What are the key properties of tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid?
tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid has a molecular weight of 387.36 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 134205414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).