[(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate

C6H10F3NO5 — CID 11831324

IUPAC[(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate
SMILESC[NH2+][C@@H](CO)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H9NO3.C2HF3O2/c1-5-3(2-6)4(7)8;3-2(4,5)1(6)7/h3,5-6H,2H2,1H3,(H,7,8);(H,6,7)/t3-;/m0./s1
InChIKeySHZMGNQLPUCPIQ-DFWYDOINSA-N
MW233.14 g/mol
LogP-3.08
Rot. Bonds3

About [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate

[(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate (PubChem CID 11831324) has the molecular formula C6H10F3NO5 and a molecular weight of 233.14 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate
PubChem CID11831324
Molecular FormulaC6H10F3NO5
Molecular Weight233.14 g/mol
Exact Mass233.05
IUPAC Name[(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate
SMILESC[NH2+][C@@H](CO)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H9NO3.C2HF3O2/c1-5-3(2-6)4(7)8;3-2(4,5)1(6)7/h3,5-6H,2H2,1H3,(H,7,8);(H,6,7)/t3-;/m0./s1
InChIKeySHZMGNQLPUCPIQ-DFWYDOINSA-N
XLogP-3.08
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 5-3.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate (CID 11831324) is [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate is C[NH2+][C@@H](CO)C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate?
The InChIKey is SHZMGNQLPUCPIQ-DFWYDOINSA-N. The full InChI is InChI=1S/C4H9NO3.C2HF3O2/c1-5-3(2-6)4(7)8;3-2(4,5)1(6)7/h3,5-6H,2H2,1H3,(H,7,8);(H,6,7)/t3-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate?
[(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate has a molecular weight of 233.14 g/mol, XLogP of -3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-hydroxyethyl]-methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11831324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).