2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid

C13H15FN2O5 — CID 104832328

IUPAC2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid
SMILESCC(COc1c(F)cccc1[N+](=O)[O-])(NC1CC1)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-13(12(17)18,15-8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(19)20/h2-4,8,15H,5-7H2,1H3,(H,17,18)
InChIKeyWNARIPOXHDEJTB-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.71
Rot. Bonds7

About 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid

2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid (PubChem CID 104832328) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid
PubChem CID104832328
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid
SMILESCC(COc1c(F)cccc1[N+](=O)[O-])(NC1CC1)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-13(12(17)18,15-8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(19)20/h2-4,8,15H,5-7H2,1H3,(H,17,18)
InChIKeyWNARIPOXHDEJTB-UHFFFAOYSA-N
XLogP1.71
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.71
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

3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid
CID 104832396
2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid
CID 104832324
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
2-(cyclopropylamino)-3-(2,6-difluorophenoxy)-2-methylpropanamide
CID 81269914
2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid
CID 104832381
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129
3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 103012238
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
2-(cyclopropylamino)-3-(2-fluoro-5-methylphenoxy)-2-methylpropanoic acid
CID 64854484
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
2-(cyclopropylamino)-4-(2-fluoro-6-nitrophenoxy)butanamide
CID 104832338

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid (CID 104832328) is 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid is CC(COc1c(F)cccc1[N+](=O)[O-])(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid?
The InChIKey is WNARIPOXHDEJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-13(12(17)18,15-8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(19)20/h2-4,8,15H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid?
2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid is sourced from PubChem (CID 104832328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).