tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H19F3N2O2 — CID 134962455

IUPACtert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C16H19F3N2O2/c1-14(2,3)23-13(22)21-8-11-6-15(11,9-21)12-5-4-10(7-20-12)16(17,18)19/h4-5,7,11H,6,8-9H2,1-3H3
InChIKeyWJOBCXLBDYVJMO-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.61
Rot. Bonds1

About tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 134962455) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID134962455
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC2(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C16H19F3N2O2/c1-14(2,3)23-13(22)21-8-11-6-15(11,9-21)12-5-4-10(7-20-12)16(17,18)19/h4-5,7,11H,6,8-9H2,1-3H3
InChIKeyWJOBCXLBDYVJMO-UHFFFAOYSA-N
XLogP3.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
US11142526, Example 64
CID 137533110
US11142526, Example 73
CID 137533173
US11459336, Example 38
CID 155386750
US11459336, Example 53
CID 155386759
US11459336, Example 10
CID 155386761
US11459336, Example 48
CID 155386773
US11459336, Example 52
CID 155386801
US11459336, Example 43
CID 155386803
US11459336, Example 3
CID 155386826
(R)-3-((6-(3,4-difluorophenyl)pyridin-3-yl)methyl)-5-methyloxazolidin-2-one
CID 44591796
(R)-3-((5-(3,4-difluorophenyl)pyridin-2-yl)methyl)-5-methyloxazolidin-2-one
CID 44591797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 134962455) is tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC2(c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is WJOBCXLBDYVJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-14(2,3)23-13(22)21-8-11-6-15(11,9-21)12-5-4-10(7-20-12)16(17,18)19/h4-5,7,11H,6,8-9H2,1-3H3.
What are the key properties of tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 134962455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).