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

C13H15FN2O5 — CID 104832324

IUPAC2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid
SMILESCNC(COc1c(F)cccc1[N+](=O)[O-])(C(=O)O)C1CC1
InChIInChI=1S/C13H15FN2O5/c1-15-13(12(17)18,8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(19)20/h2-4,8,15H,5-7H2,1H3,(H,17,18)
InChIKeyHEWBKWZEAKHVJM-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.57
Rot. Bonds7

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

2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid (PubChem CID 104832324) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid
PubChem CID104832324
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid
SMILESCNC(COc1c(F)cccc1[N+](=O)[O-])(C(=O)O)C1CC1
InChIInChI=1S/C13H15FN2O5/c1-15-13(12(17)18,8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(19)20/h2-4,8,15H,5-7H2,1H3,(H,17,18)
InChIKeyHEWBKWZEAKHVJM-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid
CID 104832381
3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid
CID 104832396
2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid
CID 104832328
2-cyclopropyl-2-(methylamino)-3-(3-nitrophenoxy)propanoic acid
CID 63920708
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
CID 103012475
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
2-cyclopropyl-3-(2,6-difluorophenoxy)-2-(propylamino)propanamide
CID 81265246
methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
CID 107718375

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid (CID 104832324) is 2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid is CNC(COc1c(F)cccc1[N+](=O)[O-])(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid?
The InChIKey is HEWBKWZEAKHVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-15-13(12(17)18,8-5-6-8)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-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid?
2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid is sourced from PubChem (CID 104832324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).