3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium

C8H15FNO4+ — CID 130266802

IUPAC3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCOC(=O)F)CC(=O)O
InChIInChI=1S/C8H14FNO4/c1-10(2,6-7(11)12)4-3-5-14-8(9)13/h3-6H2,1-2H3/p+1
InChIKeyNSKZNXANNVVZGO-UHFFFAOYSA-O
MW208.21 g/mol
LogP0.64
Rot. Bonds6

About 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium

3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium (PubChem CID 130266802) has the molecular formula C8H15FNO4+ and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium
PubChem CID130266802
Molecular FormulaC8H15FNO4+
Molecular Weight208.21 g/mol
Exact Mass208.10
IUPAC Name3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCOC(=O)F)CC(=O)O
InChIInChI=1S/C8H14FNO4/c1-10(2,6-7(11)12)4-3-5-14-8(9)13/h3-6H2,1-2H3/p+1
InChIKeyNSKZNXANNVVZGO-UHFFFAOYSA-O
XLogP0.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[2-fluoropropyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 44521774
Carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266652
2-Carbonofluoridoyloxyethyl-(carboxymethyl)-dimethylazanium
CID 130266659
Carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azanium
CID 130266725
2-[3-Carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate
CID 140799661
2-[Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate
CID 140799737
2-[Dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azaniumyl]acetate
CID 141668265
2-[Methyl(propyl)amino]acetic acid;1-(trifluoromethoxy)butane
CID 172334528
2-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 54961978
2-[Butan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 54961980
2-[2-Methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 54969258
2-[Carboxymethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 55244989

Frequently Asked Questions

What is the IUPAC name of 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium (CID 130266802) is 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium is C[N+](C)(CCCOC(=O)F)CC(=O)O.
What is the InChIKey of 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium?
The InChIKey is NSKZNXANNVVZGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14FNO4/c1-10(2,6-7(11)12)4-3-5-14-8(9)13/h3-6H2,1-2H3/p+1.
What are the key properties of 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium?
3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium has a molecular weight of 208.21 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 130266802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).