ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate

C10H13F3O4 — CID 175537784

IUPACethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C(F)(F)F)C(C)C1=O
InChIInChI=1S/C10H13F3O4/c1-4-16-8(15)7-6(14)5(2)9(3,17-7)10(11,12)13/h5,7H,4H2,1-3H3/t5?,7-,9?/m1/s1
InChIKeyGACDUFZOCQHIME-HUASBAKNSA-N
MW254.20 g/mol
LogP1.47
Rot. Bonds2

About ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate

ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate (PubChem CID 175537784) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
PubChem CID175537784
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Nameethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C(F)(F)F)C(C)C1=O
InChIInChI=1S/C10H13F3O4/c1-4-16-8(15)7-6(14)5(2)9(3,17-7)10(11,12)13/h5,7H,4H2,1-3H3/t5?,7-,9?/m1/s1
InChIKeyGACDUFZOCQHIME-HUASBAKNSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate?
The IUPAC name of ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate (CID 175537784) is ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate.
What is the SMILES notation for ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate?
The canonical SMILES for ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate is CCOC(=O)[C@@H]1OC(C)(C(F)(F)F)C(C)C1=O.
What is the InChIKey of ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate?
The InChIKey is GACDUFZOCQHIME-HUASBAKNSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-4-16-8(15)7-6(14)5(2)9(3,17-7)10(11,12)13/h5,7H,4H2,1-3H3/t5?,7-,9?/m1/s1.
What are the key properties of ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate?
ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate has a molecular weight of 254.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate is sourced from PubChem (CID 175537784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).