tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H21F3N2O3 — CID 166105257

IUPACtert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(COc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H21F3N2O3/c1-15(2,3)25-14(23)22-8-12-7-16(12,9-22)10-24-13-6-11(4-5-21-13)17(18,19)20/h4-6,12H,7-10H2,1-3H3
InChIKeyVKUGIYVAQSXTAV-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 166105257) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID166105257
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Nametert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(COc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H21F3N2O3/c1-15(2,3)25-14(23)22-8-12-7-16(12,9-22)10-24-13-6-11(4-5-21-13)17(18,19)20/h4-6,12H,7-10H2,1-3H3
InChIKeyVKUGIYVAQSXTAV-UHFFFAOYSA-N
XLogP3.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 59633859
tert-butyl 6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876498
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931
tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate
CID 162385881
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
tert-butyl 6-[[4-(2-aminopropan-2-yl)-6-(1-bicyclo[1.1.1]pentanylmethoxy)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176893804
(3,5-dimethylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251303
5-O-tert-butyl 2-O-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl] 3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 135238336
(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 166105257) is tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(COc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VKUGIYVAQSXTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-15(2,3)25-14(23)22-8-12-7-16(12,9-22)10-24-13-6-11(4-5-21-13)17(18,19)20/h4-6,12H,7-10H2,1-3H3.
What are the key properties of tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 166105257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).