tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate

C12H15F3O3 — CID 135070671

IUPACtert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate
SMILESCC1=CC(=O)[C@](C(=O)OC(C)(C)C)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3O3/c1-7-5-8(16)11(6-7,12(13,14)15)9(17)18-10(2,3)4/h5H,6H2,1-4H3/t11-/m1/s1
InChIKeyOACVQRQIXOSZSG-LLVKDONJSA-N
MW264.24 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate

tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate (PubChem CID 135070671) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate
PubChem CID135070671
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Nametert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate
SMILESCC1=CC(=O)[C@](C(=O)OC(C)(C)C)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3O3/c1-7-5-8(16)11(6-7,12(13,14)15)9(17)18-10(2,3)4/h5H,6H2,1-4H3/t11-/m1/s1
InChIKeyOACVQRQIXOSZSG-LLVKDONJSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.80
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)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate (CID 135070671) is tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate is CC1=CC(=O)[C@](C(=O)OC(C)(C)C)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate?
The InChIKey is OACVQRQIXOSZSG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-7-5-8(16)11(6-7,12(13,14)15)9(17)18-10(2,3)4/h5H,6H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate?
tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 135070671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).