2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium

C11H21FNO4+ — CID 170721393

IUPAC2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium
SMILESCC(CCC(=O)OCC[N+](C)(C)CF)C(=O)O
InChIInChI=1S/C11H20FNO4/c1-9(11(15)16)4-5-10(14)17-7-6-13(2,3)8-12/h9H,4-8H2,1-3H3/p+1
InChIKeyQFYLYIXVHSFBTD-UHFFFAOYSA-O
MW250.29 g/mol
LogP1.03
Rot. Bonds8

About 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium

2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium (PubChem CID 170721393) has the molecular formula C11H21FNO4+ and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium.

Molecular Properties

Compound Name2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium
PubChem CID170721393
Molecular FormulaC11H21FNO4+
Molecular Weight250.29 g/mol
Exact Mass250.14
IUPAC Name2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium
SMILESCC(CCC(=O)OCC[N+](C)(C)CF)C(=O)O
InChIInChI=1S/C11H20FNO4/c1-9(11(15)16)4-5-10(14)17-7-6-13(2,3)8-12/h9H,4-8H2,1-3H3/p+1
InChIKeyQFYLYIXVHSFBTD-UHFFFAOYSA-O
XLogP1.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium?
The IUPAC name of 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium (CID 170721393) is 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium.
What is the SMILES notation for 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium?
The canonical SMILES for 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium is CC(CCC(=O)OCC[N+](C)(C)CF)C(=O)O.
What is the InChIKey of 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium?
The InChIKey is QFYLYIXVHSFBTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20FNO4/c1-9(11(15)16)4-5-10(14)17-7-6-13(2,3)8-12/h9H,4-8H2,1-3H3/p+1.
What are the key properties of 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium?
2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium has a molecular weight of 250.29 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxypentanoyloxy)ethyl-(fluoromethyl)-dimethylazanium is sourced from PubChem (CID 170721393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).