2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate

C8H14FNO4 — CID 140799661

IUPAC2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate
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
InChIKeyNSKZNXANNVVZGO-UHFFFAOYSA-N
MW207.20 g/mol
LogP-0.69
Rot. Bonds6

About 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate

2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate (PubChem CID 140799661) has the molecular formula C8H14FNO4 and a molecular weight of 207.20 g/mol. Its IUPAC name is 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate
PubChem CID140799661
Molecular FormulaC8H14FNO4
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Name2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate
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
InChIKeyNSKZNXANNVVZGO-UHFFFAOYSA-N
XLogP-0.69
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(methyl)amino]acetate
CID 44521769
Methyl 2-[2-fluoropropyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 44521774
Methyl 2-[2-fluoroethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 80602496
Carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266652
Carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azanium
CID 130266725
3-Carbonofluoridoyloxypropyl-(carboxymethyl)-dimethylazanium
CID 130266802
Methyl 2-[2-fluoroethyl(2-oxopropyl)amino]acetate
CID 134296114
2-[2-Carbonofluoridoyloxyethyl(dimethyl)azaniumyl]acetate
CID 140799690
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-[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 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate?
The IUPAC name of 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate (CID 140799661) is 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate is C[N+](C)(CCCOC(=O)F)CC(=O)[O-].
What is the InChIKey of 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate?
The InChIKey is NSKZNXANNVVZGO-UHFFFAOYSA-N. 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.
What are the key properties of 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate?
2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate has a molecular weight of 207.20 g/mol, XLogP of -0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbonofluoridoyloxypropyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 140799661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).