[(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium

C9H16F3N2O3+ — CID 174158008

IUPAC[(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium
SMILESC[N+](C)(C)CC[C@@H](N)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3N2O3/c1-14(2,3)5-4-6(13)7(15)17-8(16)9(10,11)12/h6H,4-5,13H2,1-3H3/q+1/t6-/m1/s1
InChIKeyKDNCTBBGZJSSCW-ZCFIWIBFSA-N
MW257.23 g/mol
LogP0.04
Rot. Bonds4

About [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium

[(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium (PubChem CID 174158008) has the molecular formula C9H16F3N2O3+ and a molecular weight of 257.23 g/mol. Its IUPAC name is [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium.

Molecular Properties

Compound Name[(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium
PubChem CID174158008
Molecular FormulaC9H16F3N2O3+
Molecular Weight257.23 g/mol
Exact Mass257.11
IUPAC Name[(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium
SMILESC[N+](C)(C)CC[C@@H](N)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3N2O3/c1-14(2,3)5-4-6(13)7(15)17-8(16)9(10,11)12/h6H,4-5,13H2,1-3H3/q+1/t6-/m1/s1
InChIKeyKDNCTBBGZJSSCW-ZCFIWIBFSA-N
XLogP0.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium?
The IUPAC name of [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium (CID 174158008) is [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium.
What is the SMILES notation for [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium?
The canonical SMILES for [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium is C[N+](C)(C)CC[C@@H](N)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium?
The InChIKey is KDNCTBBGZJSSCW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16F3N2O3/c1-14(2,3)5-4-6(13)7(15)17-8(16)9(10,11)12/h6H,4-5,13H2,1-3H3/q+1/t6-/m1/s1.
What are the key properties of [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium?
[(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium has a molecular weight of 257.23 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium is sourced from PubChem (CID 174158008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).