(2S)-2-phenyl-2-(trimethylazaniumyl)acetate

C11H15NO2 — CID 45266429

IUPAC(2S)-2-phenyl-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)[C@H](C(=O)[O-])c1ccccc1
InChIInChI=1S/C11H15NO2/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3/t10-/m0/s1
InChIKeyULHLQCLIZGYXEV-JTQLQIEISA-N
MW193.25 g/mol
LogP0.18
Rot. Bonds3

About (2S)-2-phenyl-2-(trimethylazaniumyl)acetate

(2S)-2-phenyl-2-(trimethylazaniumyl)acetate (PubChem CID 45266429) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (2S)-2-phenyl-2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name(2S)-2-phenyl-2-(trimethylazaniumyl)acetate
PubChem CID45266429
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(2S)-2-phenyl-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)[C@H](C(=O)[O-])c1ccccc1
InChIInChI=1S/C11H15NO2/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3/t10-/m0/s1
InChIKeyULHLQCLIZGYXEV-JTQLQIEISA-N
XLogP0.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-2-phenyl-2-(trimethylazaniumyl)acetate?
The IUPAC name of (2S)-2-phenyl-2-(trimethylazaniumyl)acetate (CID 45266429) is (2S)-2-phenyl-2-(trimethylazaniumyl)acetate.
What is the SMILES notation for (2S)-2-phenyl-2-(trimethylazaniumyl)acetate?
The canonical SMILES for (2S)-2-phenyl-2-(trimethylazaniumyl)acetate is C[N+](C)(C)[C@H](C(=O)[O-])c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-(trimethylazaniumyl)acetate?
The InChIKey is ULHLQCLIZGYXEV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO2/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-(trimethylazaniumyl)acetate?
(2S)-2-phenyl-2-(trimethylazaniumyl)acetate has a molecular weight of 193.25 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 45266429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).