[(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium

C9H15F3NO4+ — CID 87776529

IUPAC[(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-13(2,3)5-6(4-7(14)15)17-8(16)9(10,11)12/h6H,4-5H2,1-3H3/p+1/t6-/m1/s1
InChIKeyCCTLMGHDVXEHJX-ZCFIWIBFSA-O
MW258.22 g/mol
LogP0.64
Rot. Bonds5

About [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium (PubChem CID 87776529) has the molecular formula C9H15F3NO4+ and a molecular weight of 258.22 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium
PubChem CID87776529
Molecular FormulaC9H15F3NO4+
Molecular Weight258.22 g/mol
Exact Mass258.09
IUPAC Name[(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-13(2,3)5-6(4-7(14)15)17-8(16)9(10,11)12/h6H,4-5H2,1-3H3/p+1/t6-/m1/s1
InChIKeyCCTLMGHDVXEHJX-ZCFIWIBFSA-O
XLogP0.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Propionylcarnitine
CID 107738
Acetyl-L-Carnitine
CID 7045767
Levacecarnine hydrochloride
CID 2733928
Butyryl-L-carnitine
CID 213144
Acetyl-DL-carnitine
CID 1
Propionyl-L-Carnitine hydrochloride
CID 157837
O-acetylcarnitinium
CID 439756
(+-)-Acetylcarnitine chloride
CID 197763
(-)-Propionylcarnitine
CID 188824
Malonylcarnitine
CID 91825606
Levocarnitine Propionate Hydrochloride
CID 157836
2-(Acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium
CID 2

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium (CID 87776529) is [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)C(F)(F)F.
What is the InChIKey of [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium?
The InChIKey is CCTLMGHDVXEHJX-ZCFIWIBFSA-O. The full InChI is InChI=1S/C9H14F3NO4/c1-13(2,3)5-6(4-7(14)15)17-8(16)9(10,11)12/h6H,4-5H2,1-3H3/p+1/t6-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium has a molecular weight of 258.22 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropyl]-trimethylazanium is sourced from PubChem (CID 87776529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).