(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone

C15H24F3N3O — CID 137444456

IUPAC(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCC(C)(C)N1CC2CCC(C1)N2C(=O)N1CC(C(F)(F)F)C1
InChIInChI=1S/C15H24F3N3O/c1-14(2,3)20-8-11-4-5-12(9-20)21(11)13(22)19-6-10(7-19)15(16,17)18/h10-12H,4-9H2,1-3H3
InChIKeyNPPIXQBQQDKSPG-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.55
Rot. Bonds

About (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone

(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 137444456) has the molecular formula C15H24F3N3O and a molecular weight of 319.37 g/mol. Its IUPAC name is (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone
PubChem CID137444456
Molecular FormulaC15H24F3N3O
Molecular Weight319.37 g/mol
Exact Mass319.19
IUPAC Name(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCC(C)(C)N1CC2CCC(C1)N2C(=O)N1CC(C(F)(F)F)C1
InChIInChI=1S/C15H24F3N3O/c1-14(2,3)20-8-11-4-5-12(9-20)21(11)13(22)19-6-10(7-19)15(16,17)18/h10-12H,4-9H2,1-3H3
InChIKeyNPPIXQBQQDKSPG-UHFFFAOYSA-N
XLogP2.55
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone (CID 137444456) is (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone.
What is the SMILES notation for (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone is CC(C)(C)N1CC2CCC(C1)N2C(=O)N1CC(C(F)(F)F)C1.
What is the InChIKey of (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone?
The InChIKey is NPPIXQBQQDKSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3O/c1-14(2,3)20-8-11-4-5-12(9-20)21(11)13(22)19-6-10(7-19)15(16,17)18/h10-12H,4-9H2,1-3H3.
What are the key properties of (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone?
(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 319.37 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 137444456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).