(1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C12H16F3NO3 — CID 70983484

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(OC(=O)N1C2CCC1CC(=O)C2)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-11(2,12(13,14)15)19-10(18)16-7-3-4-8(16)6-9(17)5-7/h7-8H,3-6H2,1-2H3
InChIKeyGOWZZNCRKVRROJ-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.66
Rot. Bonds1

About (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

(1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70983484) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70983484
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(OC(=O)N1C2CCC1CC(=O)C2)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-11(2,12(13,14)15)19-10(18)16-7-3-4-8(16)6-9(17)5-7/h7-8H,3-6H2,1-2H3
InChIKeyGOWZZNCRKVRROJ-UHFFFAOYSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70983484) is (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(OC(=O)N1C2CCC1CC(=O)C2)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GOWZZNCRKVRROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-11(2,12(13,14)15)19-10(18)16-7-3-4-8(16)6-9(17)5-7/h7-8H,3-6H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
(1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70983484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).