8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C11H17F3N2O2 — CID 54893127

IUPAC8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1C2CCC1CC(NCC(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C11H17F3N2O2/c1-16-7-2-3-8(16)5-10(4-7,9(17)18)15-6-11(12,13)14/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyXMGLWCXFZBCIKC-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.22
Rot. Bonds3

About 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 54893127) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID54893127
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1C2CCC1CC(NCC(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C11H17F3N2O2/c1-16-7-2-3-8(16)5-10(4-7,9(17)18)15-6-11(12,13)14/h7-8,15H,2-6H2,1H3,(H,17,18)
InChIKeyXMGLWCXFZBCIKC-UHFFFAOYSA-N
XLogP1.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 54893127) is 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CN1C2CCC1CC(NCC(F)(F)F)(C(=O)O)C2.
What is the InChIKey of 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is XMGLWCXFZBCIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c1-16-7-2-3-8(16)5-10(4-7,9(17)18)15-6-11(12,13)14/h7-8,15H,2-6H2,1H3,(H,17,18).
What are the key properties of 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(2,2,2-trifluoroethylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 54893127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).