(3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate

C9H17F3N2O4 — CID 174202923

IUPAC(3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CCC(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)
InChIKeyZMWYESMVNWGXBR-UHFFFAOYSA-N
MW274.24 g/mol
LogP-1.21
Rot. Bonds4

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

(3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 174202923) has the molecular formula C9H17F3N2O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is (3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID174202923
Molecular FormulaC9H17F3N2O4
Molecular Weight274.24 g/mol
Exact Mass274.11
IUPAC Name(3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)CCC(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)
InChIKeyZMWYESMVNWGXBR-UHFFFAOYSA-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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Related Compounds

(2S)-2-amino-4-(dimethylamino)butanoic acid dihydrochloride
CID 165798433
(2R)-2-amino-3-(dimethylcarbamoyl)propanoic acid, trifluoroacetic acid
CID 165908901
(S)-2-Amino-4-(dimethylamino)butanoic acid
CID 28175923
2-Amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
CID 116991252
4-[[3-(Dimethylamino)-2,2,3,3-tetrafluoropropyl]amino]butanoic acid
CID 130273026
4-[[3-(Dimethylamino)-2,2,3,4,4,4-hexafluorobutyl]amino]butanoic acid
CID 130273027
(2S)-2-amino-4-(4,4-difluoropiperidin-1-yl)butanoic acid
CID 142490903
(2S)-2-amino-4-(3,3-difluoropiperidin-1-yl)butanoic acid
CID 146563110
2-Amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid
CID 153342608
(2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
CID 155277757
(2S)-2-amino-3-(dimethylcarbamoyl)propanoic acid; trifluoroacetic acid
CID 155973236
(2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)butanoic acid
CID 168737374

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of (3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate (CID 174202923) is (3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for (3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate is C[N+](C)(C)CCC(N)C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of (3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZMWYESMVNWGXBR-UHFFFAOYSA-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).
What are the key properties of (3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate?
(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 (3-amino-3-carboxypropyl)-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 174202923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).