(6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate

C7H11F3N2O4 — CID 10562222

IUPAC(6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C[NH2+]C[C@@H](CO)N1
InChIInChI=1S/C5H10N2O2.C2HF3O2/c8-3-4-1-6-2-5(9)7-4;3-2(4,5)1(6)7/h4,6,8H,1-3H2,(H,7,9);(H,6,7)/t4-;/m0./s1
InChIKeyPJBAUDOEOVOMET-WCCKRBBISA-N
MW244.17 g/mol
LogP-3.66
Rot. Bonds1

About (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate

(6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate (PubChem CID 10562222) has the molecular formula C7H11F3N2O4 and a molecular weight of 244.17 g/mol. Its IUPAC name is (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate
PubChem CID10562222
Molecular FormulaC7H11F3N2O4
Molecular Weight244.17 g/mol
Exact Mass244.07
IUPAC Name(6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C1C[NH2+]C[C@@H](CO)N1
InChIInChI=1S/C5H10N2O2.C2HF3O2/c8-3-4-1-6-2-5(9)7-4;3-2(4,5)1(6)7/h4,6,8H,1-3H2,(H,7,9);(H,6,7)/t4-;/m0./s1
InChIKeyPJBAUDOEOVOMET-WCCKRBBISA-N
XLogP-3.66
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 5-3.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-6-(hydroxymethyl)piperazin-2-one
CID 10486878
(6S)-6-(hydroxymethyl)piperazin-2-one
CID 10562223
6-(Hydroxymethyl)piperazin-2-one hydrochloride
CID 122360251
2,2,2-Trifluoro-1-[2-(hydroxymethyl)piperazin-1-yl]ethanone
CID 59815604
(R)-2-amino-N-(2-hydroxy-ethyl)-propionamide trifluoroacetate
CID 86677924
[3-Hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 90238216
[3-Hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]carbamic acid
CID 124158380
(2-Amino-3-hydroxypropyl)carbamic acid;2,2,2-trifluoroacetic acid
CID 124158469
(2S)-1-(2,2,2-trifluoroacetyl)piperazine-2-carboxylic acid
CID 149739810
2,2,2-trifluoro-1-[(2R)-2-(hydroxymethyl)piperazin-1-yl]ethanone
CID 166752845
2-amino-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;2,2,2-trifluoroacetic acid
CID 171925640
2-amino-N-(2-hydroxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 174731851

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate?
The IUPAC name of (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate (CID 10562222) is (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate.
What is the SMILES notation for (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate?
The canonical SMILES for (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C1C[NH2+]C[C@@H](CO)N1.
What is the InChIKey of (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate?
The InChIKey is PJBAUDOEOVOMET-WCCKRBBISA-N. The full InChI is InChI=1S/C5H10N2O2.C2HF3O2/c8-3-4-1-6-2-5(9)7-4;3-2(4,5)1(6)7/h4,6,8H,1-3H2,(H,7,9);(H,6,7)/t4-;/m0./s1.
What are the key properties of (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate?
(6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate has a molecular weight of 244.17 g/mol, XLogP of -3.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(hydroxymethyl)piperazin-4-ium-2-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 10562222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).