tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate

C12H14F6O5 — CID 101227253

IUPACtert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C12H14F6O5/c1-9(2,3)22-7(19)5-4-6-8(20)23-10(21-6,11(13,14)15)12(16,17)18/h6H,4-5H2,1-3H3
InChIKeyLSAJDMVEDIVBRP-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate

tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate (PubChem CID 101227253) has the molecular formula C12H14F6O5 and a molecular weight of 352.23 g/mol. Its IUPAC name is tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate
PubChem CID101227253
Molecular FormulaC12H14F6O5
Molecular Weight352.23 g/mol
Exact Mass352.07
IUPAC Nametert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C12H14F6O5/c1-9(2,3)22-7(19)5-4-6-8(20)23-10(21-6,11(13,14)15)12(16,17)18/h6H,4-5H2,1-3H3
InChIKeyLSAJDMVEDIVBRP-UHFFFAOYSA-N
XLogP2.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,2-dimethylpropyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 22629581
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
tert-butyl 3-[(3S)-5-hydroxy-4,4,5-trimethyl-2-oxooxolan-3-yl]propanoate
CID 11000197
tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 18652091
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
tert-butyl 3-(3-methylidenecyclobutyl)propanoate
CID 159592323
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate
CID 135155413
tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
CID 11172839
tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
CID 10889691
tert-butyl 2-[(4S)-2-hydroxy-5-oxo-1,3-oxazolidin-4-yl]acetate
CID 59561906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate (CID 101227253) is tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate is CC(C)(C)OC(=O)CCC1OC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate?
The InChIKey is LSAJDMVEDIVBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O5/c1-9(2,3)22-7(19)5-4-6-8(20)23-10(21-6,11(13,14)15)12(16,17)18/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate?
tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate has a molecular weight of 352.23 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 101227253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).