[(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate

C9H17F3N2O4 — CID 170539707

IUPAC[(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CC[C@@H](N)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H16N2O2.C2HF3O2/c1-9(2,3)5-4-6(8)7(10)11;3-2(4,5)1(6)7/h6H,4-5,8H2,1-3H3;(H,6,7)/t6-;/m1./s1
InChIKeyZMWYESMVNWGXBR-FYZOBXCZSA-N
MW274.24 g/mol
LogP-1.21
Rot. Bonds4

About [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate

[(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 170539707) has the molecular formula C9H17F3N2O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID170539707
Molecular FormulaC9H17F3N2O4
Molecular Weight274.24 g/mol
Exact Mass274.11
IUPAC Name[(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CC[C@@H](N)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H16N2O2.C2HF3O2/c1-9(2,3)5-4-6(8)7(10)11;3-2(4,5)1(6)7/h6H,4-5,8H2,1-3H3;(H,6,7)/t6-;/m1./s1
InChIKeyZMWYESMVNWGXBR-FYZOBXCZSA-N
XLogP-1.21
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 170539707) is [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate is C[N+](C)(C)CC[C@@H](N)C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZMWYESMVNWGXBR-FYZOBXCZSA-N. The full InChI is InChI=1S/C7H16N2O2.C2HF3O2/c1-9(2,3)5-4-6(8)7(10)11;3-2(4,5)1(6)7/h6H,4-5,8H2,1-3H3;(H,6,7)/t6-;/m1./s1.
What are the key properties of [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate?
[(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 274.24 g/mol, XLogP of -1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-3-carboxypropyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 170539707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).