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

C12H13FN2O5 — CID 104832381

IUPAC2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid
SMILESNC(COc1c(F)cccc1[N+](=O)[O-])(C(=O)O)C1CC1
InChIInChI=1S/C12H13FN2O5/c13-8-2-1-3-9(15(18)19)10(8)20-6-12(14,11(16)17)7-4-5-7/h1-3,7H,4-6,14H2,(H,16,17)
InChIKeyOWTXYOQWPIDVPC-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.30
Rot. Bonds6

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

2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid (PubChem CID 104832381) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid
PubChem CID104832381
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid
SMILESNC(COc1c(F)cccc1[N+](=O)[O-])(C(=O)O)C1CC1
InChIInChI=1S/C12H13FN2O5/c13-8-2-1-3-9(15(18)19)10(8)20-6-12(14,11(16)17)7-4-5-7/h1-3,7H,4-6,14H2,(H,16,17)
InChIKeyOWTXYOQWPIDVPC-UHFFFAOYSA-N
XLogP1.30
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.30
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-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)-2-(methylamino)propanoic acid
CID 104832324
2-(cyclopropylamino)-3-(2-fluoro-6-nitrophenoxy)-2-methylpropanoic acid
CID 104832328
methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
CID 107718375
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
3-(2-fluoro-6-nitrophenoxy)-2-methyl-2-(methylamino)propanoic acid
CID 104832396
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129
methyl 2-amino-2-cyclopropyl-3-(3-fluoro-4-nitrophenoxy)propanoate
CID 63920916
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
2-amino-2-cyclopropyl-3-(2-fluoro-4-nitrophenoxy)propanamide
CID 63920907
2-(cyclopropylamino)-4-(2-fluoro-6-nitrophenoxy)butanamide
CID 104832338
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
2-(2-fluoro-6-nitrophenoxy)-1-(2-fluorophenyl)ethanone
CID 104831980

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid?
The IUPAC name of 2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid (CID 104832381) is 2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid is NC(COc1c(F)cccc1[N+](=O)[O-])(C(=O)O)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid?
The InChIKey is OWTXYOQWPIDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c13-8-2-1-3-9(15(18)19)10(8)20-6-12(14,11(16)17)7-4-5-7/h1-3,7H,4-6,14H2,(H,16,17).
What are the key properties of 2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid?
2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid has a molecular weight of 284.24 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid is sourced from PubChem (CID 104832381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).