3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid

C11H13FN2O5 — CID 104832396

IUPAC3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid
SMILESCNC(C)(COc1c(F)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O5/c1-11(13-2,10(15)16)6-19-9-7(12)4-3-5-8(9)14(17)18/h3-5,13H,6H2,1-2H3,(H,15,16)
InChIKeyMXLFMDFEIDBAEX-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.18
Rot. Bonds6

About 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid

3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid (PubChem CID 104832396) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid
PubChem CID104832396
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid
SMILESCNC(C)(COc1c(F)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O5/c1-11(13-2,10(15)16)6-19-9-7(12)4-3-5-8(9)14(17)18/h3-5,13H,6H2,1-2H3,(H,15,16)
InChIKeyMXLFMDFEIDBAEX-UHFFFAOYSA-N
XLogP1.18
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid
CID 104832328
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid
CID 104832324
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129
2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid
CID 104832381
2-methyl-2-(methylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanoic acid
CID 103290156
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
CID 104832470
2-(2-fluoro-6-nitrophenoxy)-1-(2-fluorophenyl)ethanone
CID 104831980

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid (CID 104832396) is 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid is CNC(C)(COc1c(F)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid?
The InChIKey is MXLFMDFEIDBAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-11(13-2,10(15)16)6-19-9-7(12)4-3-5-8(9)14(17)18/h3-5,13H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid?
3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid has a molecular weight of 272.23 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 104832396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).