(2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate

C13H19F3O5 — CID 58051831

IUPAC(2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate
SMILESCCC(C)(COC(C)C(F)(F)F)C(=O)OC1CCOC1=O
InChIInChI=1S/C13H19F3O5/c1-4-12(3,7-20-8(2)13(14,15)16)11(18)21-9-5-6-19-10(9)17/h8-9H,4-7H2,1-3H3
InChIKeyHBUQOZWNKWUEPS-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.23
Rot. Bonds6

About (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate

(2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate (PubChem CID 58051831) has the molecular formula C13H19F3O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate
PubChem CID58051831
Molecular FormulaC13H19F3O5
Molecular Weight312.28 g/mol
Exact Mass312.12
IUPAC Name(2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate
SMILESCCC(C)(COC(C)C(F)(F)F)C(=O)OC1CCOC1=O
InChIInChI=1S/C13H19F3O5/c1-4-12(3,7-20-8(2)13(14,15)16)11(18)21-9-5-6-19-10(9)17/h8-9H,4-7H2,1-3H3
InChIKeyHBUQOZWNKWUEPS-UHFFFAOYSA-N
XLogP2.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate (CID 58051831) is (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate is CCC(C)(COC(C)C(F)(F)F)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate?
The InChIKey is HBUQOZWNKWUEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O5/c1-4-12(3,7-20-8(2)13(14,15)16)11(18)21-9-5-6-19-10(9)17/h8-9H,4-7H2,1-3H3.
What are the key properties of (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate?
(2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate has a molecular weight of 312.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-methyl-2-(1,1,1-trifluoropropan-2-yloxymethyl)butanoate is sourced from PubChem (CID 58051831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).