methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate

C11H17F3N2O2 — CID 105365470

IUPACmethyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCN2CCC1C2
InChIInChI=1S/C11H17F3N2O2/c1-18-9(17)10(15-7-11(12,13)14)3-5-16-4-2-8(10)6-16/h8,15H,2-7H2,1H3
InChIKeyDAONDZVKRBQTAF-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.78
Rot. Bonds3

About methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate

methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 105365470) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate
PubChem CID105365470
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Namemethyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCN2CCC1C2
InChIInChI=1S/C11H17F3N2O2/c1-18-9(17)10(15-7-11(12,13)14)3-5-16-4-2-8(10)6-16/h8,15H,2-7H2,1H3
InChIKeyDAONDZVKRBQTAF-UHFFFAOYSA-N
XLogP0.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate (CID 105365470) is methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate is COC(=O)C1(NCC(F)(F)F)CCN2CCC1C2.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is DAONDZVKRBQTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c1-18-9(17)10(15-7-11(12,13)14)3-5-16-4-2-8(10)6-16/h8,15H,2-7H2,1H3.
What are the key properties of methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 266.26 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroethylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 105365470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).