tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate

C11H17FO3 — CID 101215161

IUPACtert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)CCCCC1=O
InChIInChI=1S/C11H17FO3/c1-10(2,3)15-9(14)11(12)7-5-4-6-8(11)13/h4-7H2,1-3H3/t11-/m1/s1
InChIKeyZURLXTXILAXBOB-LLVKDONJSA-N
MW216.25 g/mol
LogP2.18
Rot. Bonds1

About tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate

tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate (PubChem CID 101215161) has the molecular formula C11H17FO3 and a molecular weight of 216.25 g/mol. Its IUPAC name is tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate
PubChem CID101215161
Molecular FormulaC11H17FO3
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Nametert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)CCCCC1=O
InChIInChI=1S/C11H17FO3/c1-10(2,3)15-9(14)11(12)7-5-4-6-8(11)13/h4-7H2,1-3H3/t11-/m1/s1
InChIKeyZURLXTXILAXBOB-LLVKDONJSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate (CID 101215161) is tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(F)CCCCC1=O.
What is the InChIKey of tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate?
The InChIKey is ZURLXTXILAXBOB-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17FO3/c1-10(2,3)15-9(14)11(12)7-5-4-6-8(11)13/h4-7H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate?
tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate has a molecular weight of 216.25 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 101215161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).