tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C17H22F3N3O2 — CID 155733544

IUPACtert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)25-15(24)22-9-11-7-8-12(10-22)23(11)14-6-4-5-13(21-14)17(18,19)20/h4-6,11-12H,7-10H2,1-3H3
InChIKeyKZPQRSOIQCETNA-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.69
Rot. Bonds1

About tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 155733544) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID155733544
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Nametert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1cccc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)25-15(24)22-9-11-7-8-12(10-22)23(11)14-6-4-5-13(21-14)17(18,19)20/h4-6,11-12H,7-10H2,1-3H3
InChIKeyKZPQRSOIQCETNA-UHFFFAOYSA-N
XLogP3.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
tert-butyl 8-(3-chloroquinolin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166485622
tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 129217036
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl 2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 90966020
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl 8-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170947615
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563684
tert-butyl (3R)-3-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 59843243
tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 155733544) is tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1cccc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is KZPQRSOIQCETNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-16(2,3)25-15(24)22-9-11-7-8-12(10-22)23(11)14-6-4-5-13(21-14)17(18,19)20/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 155733544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).