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

C12H17F2NO3 — CID 141153817

IUPAC(1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(OC(=O)N1C2CCC1CC(=O)C2)C(F)F
InChIInChI=1S/C12H17F2NO3/c1-12(2,10(13)14)18-11(17)15-7-3-4-8(15)6-9(16)5-7/h7-8,10H,3-6H2,1-2H3
InChIKeyGCQBWHWUMQIMEP-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.36
Rot. Bonds2

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

(1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 141153817) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID141153817
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(OC(=O)N1C2CCC1CC(=O)C2)C(F)F
InChIInChI=1S/C12H17F2NO3/c1-12(2,10(13)14)18-11(17)15-7-3-4-8(15)6-9(16)5-7/h7-8,10H,3-6H2,1-2H3
InChIKeyGCQBWHWUMQIMEP-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 141153817) is (1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (1,1-difluoro-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.
What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GCQBWHWUMQIMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-12(2,10(13)14)18-11(17)15-7-3-4-8(15)6-9(16)5-7/h7-8,10H,3-6H2,1-2H3.
What are the key properties of (1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
(1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 261.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-methylpropan-2-yl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 141153817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).