[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate

C8H12F3NO5 — CID 20584754

IUPAC[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate
SMILESC[NH2+][C@H]1OC(C)(C)OC1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H11NO3.C2HF3O2/c1-6(2)9-4(7-3)5(8)10-6;3-2(4,5)1(6)7/h4,7H,1-3H3;(H,6,7)/t4-;/m0./s1
InChIKeyQJQVWWPNTPRGAZ-WCCKRBBISA-N
MW259.18 g/mol
LogP-1.89
Rot. Bonds1

About [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate

[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate (PubChem CID 20584754) has the molecular formula C8H12F3NO5 and a molecular weight of 259.18 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate
PubChem CID20584754
Molecular FormulaC8H12F3NO5
Molecular Weight259.18 g/mol
Exact Mass259.07
IUPAC Name[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate
SMILESC[NH2+][C@H]1OC(C)(C)OC1=O.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H11NO3.C2HF3O2/c1-6(2)9-4(7-3)5(8)10-6;3-2(4,5)1(6)7/h4,7H,1-3H3;(H,6,7)/t4-;/m0./s1
InChIKeyQJQVWWPNTPRGAZ-WCCKRBBISA-N
XLogP-1.89
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate (CID 20584754) is [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate is C[NH2+][C@H]1OC(C)(C)OC1=O.O=C([O-])C(F)(F)F.
What is the InChIKey of [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate?
The InChIKey is QJQVWWPNTPRGAZ-WCCKRBBISA-N. The full InChI is InChI=1S/C6H11NO3.C2HF3O2/c1-6(2)9-4(7-3)5(8)10-6;3-2(4,5)1(6)7/h4,7H,1-3H3;(H,6,7)/t4-;/m0./s1.
What are the key properties of [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate?
[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate has a molecular weight of 259.18 g/mol, XLogP of -1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 20584754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).