(carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium

C6H12FN2O3+ — CID 130266665

IUPAC(carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium
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)/p+1
InChIKeyCHLCNFGOVHRKKO-UHFFFAOYSA-O
MW179.17 g/mol
LogP-0.22
Rot. Bonds4

About (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium

(carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium (PubChem CID 130266665) has the molecular formula C6H12FN2O3+ and a molecular weight of 179.17 g/mol. Its IUPAC name is (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name(carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium
PubChem CID130266665
Molecular FormulaC6H12FN2O3+
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name(carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium
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)/p+1
InChIKeyCHLCNFGOVHRKKO-UHFFFAOYSA-O
XLogP-0.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium (CID 130266665) is (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium is C[N+](C)(CNC(=O)F)CC(=O)O.
What is the InChIKey of (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium?
The InChIKey is CHLCNFGOVHRKKO-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium?
(carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium has a molecular weight of 179.17 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (carbonofluoridoylamino)methyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 130266665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).