2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium

C7H13FNO4+ — CID 130266659

IUPAC2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCOC(=O)F)CC(=O)O
InChIInChI=1S/C7H12FNO4/c1-9(2,5-6(10)11)3-4-13-7(8)12/h3-5H2,1-2H3/p+1
InChIKeyHTZHSSFDBSIEPW-UHFFFAOYSA-O
MW194.18 g/mol
LogP0.25
Rot. Bonds5

About 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium

2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium (PubChem CID 130266659) has the molecular formula C7H13FNO4+ and a molecular weight of 194.18 g/mol. Its IUPAC name is 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium
PubChem CID130266659
Molecular FormulaC7H13FNO4+
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCOC(=O)F)CC(=O)O
InChIInChI=1S/C7H12FNO4/c1-9(2,5-6(10)11)3-4-13-7(8)12/h3-5H2,1-2H3/p+1
InChIKeyHTZHSSFDBSIEPW-UHFFFAOYSA-O
XLogP0.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bicine
CID 8761
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Methyl 2-[(2-methoxy-2-oxoethyl)(methyl)amino]acetate
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Oxibetaine
CID 168886
Methyl 2-[bis(2-methoxyethyl)amino]acetate
CID 47010756
2-(2-Fluoroethoxy)-N,N,N-trimethyl-2-oxoethan-1-aminium chloride
CID 46044
(Bis(2-methoxyethyl)amino)acetic acid
CID 9815497
Nitrilotriacetic acid monoethyl ester
CID 54043700
Trimethyl 2,2',2''-nitrilotriacetate
CID 14440960
Methyl 2-[2-fluoropropyl(methyl)amino]acetate
CID 44521769
[N,N'-di(carboxymethyl)-aminomethyl] fluoran
CID 129689644

Frequently Asked Questions

What is the IUPAC name of 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium (CID 130266659) is 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium is C[N+](C)(CCOC(=O)F)CC(=O)O.
What is the InChIKey of 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium?
The InChIKey is HTZHSSFDBSIEPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12FNO4/c1-9(2,5-6(10)11)3-4-13-7(8)12/h3-5H2,1-2H3/p+1.
What are the key properties of 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium?
2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium has a molecular weight of 194.18 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 130266659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).