ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate

C13H17F3O6 — CID 171493547

IUPACethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(C(O)(C(=O)OC)C(F)(F)F)C1=O
InChIInChI=1S/C13H17F3O6/c1-4-22-9(18)11(2)6-5-7(8(11)17)12(20,10(19)21-3)13(14,15)16/h7,20H,4-6H2,1-3H3
InChIKeyXSTZGOTUSAMXCL-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.00
Rot. Bonds4

About ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate

ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate (PubChem CID 171493547) has the molecular formula C13H17F3O6 and a molecular weight of 326.27 g/mol. Its IUPAC name is ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate
PubChem CID171493547
Molecular FormulaC13H17F3O6
Molecular Weight326.27 g/mol
Exact Mass326.10
IUPAC Nameethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(C(O)(C(=O)OC)C(F)(F)F)C1=O
InChIInChI=1S/C13H17F3O6/c1-4-22-9(18)11(2)6-5-7(8(11)17)12(20,10(19)21-3)13(14,15)16/h7,20H,4-6H2,1-3H3
InChIKeyXSTZGOTUSAMXCL-UHFFFAOYSA-N
XLogP1.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate (CID 171493547) is ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate is CCOC(=O)C1(C)CCC(C(O)(C(=O)OC)C(F)(F)F)C1=O.
What is the InChIKey of ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate?
The InChIKey is XSTZGOTUSAMXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O6/c1-4-22-9(18)11(2)6-5-7(8(11)17)12(20,10(19)21-3)13(14,15)16/h7,20H,4-6H2,1-3H3.
What are the key properties of ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate?
ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-oxo-3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 171493547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).