2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate

C6H11FN2O3 — CID 140799671

IUPAC2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CNC(=O)F)CC(=O)[O-]
InChIInChI=1S/C6H11FN2O3/c1-9(2,3-5(10)11)4-8-6(7)12/h3-4H2,1-2H3,(H-,8,10,11,12)
InChIKeyCHLCNFGOVHRKKO-UHFFFAOYSA-N
MW178.16 g/mol
LogP-1.55
Rot. Bonds4

About 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate

2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate (PubChem CID 140799671) has the molecular formula C6H11FN2O3 and a molecular weight of 178.16 g/mol. Its IUPAC name is 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate
PubChem CID140799671
Molecular FormulaC6H11FN2O3
Molecular Weight178.16 g/mol
Exact Mass178.08
IUPAC Name2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CNC(=O)F)CC(=O)[O-]
InChIInChI=1S/C6H11FN2O3/c1-9(2,3-5(10)11)4-8-6(7)12/h3-4H2,1-2H3,(H-,8,10,11,12)
InChIKeyCHLCNFGOVHRKKO-UHFFFAOYSA-N
XLogP-1.55
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate (CID 140799671) is 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate is C[N+](C)(CNC(=O)F)CC(=O)[O-].
What is the InChIKey of 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate?
The InChIKey is CHLCNFGOVHRKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FN2O3/c1-9(2,3-5(10)11)4-8-6(7)12/h3-4H2,1-2H3,(H-,8,10,11,12).
What are the key properties of 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate?
2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate has a molecular weight of 178.16 g/mol, XLogP of -1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 140799671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).