2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C11H15F3N2O4 — CID 79266745

IUPAC2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)6-16(5-9(17)18)10(19)15-3-7-1-2-8(4-15)20-7/h7-8H,1-6H2,(H,17,18)
InChIKeyRETRQNCNRKYKKI-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.92
Rot. Bonds3

About 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266745) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266745
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)6-16(5-9(17)18)10(19)15-3-7-1-2-8(4-15)20-7/h7-8H,1-6H2,(H,17,18)
InChIKeyRETRQNCNRKYKKI-UHFFFAOYSA-N
XLogP0.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266745) is 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RETRQNCNRKYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c12-11(13,14)6-16(5-9(17)18)10(19)15-3-7-1-2-8(4-15)20-7/h7-8H,1-6H2,(H,17,18).
What are the key properties of 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).