3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid

C13H17FN2O5 — CID 114417820

IUPAC3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
SMILESCc1cc(OCC(NC(C)C)C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-7(2)15-10(13(17)18)6-21-12-4-8(3)11(16(19)20)5-9(12)14/h4-5,7,10,15H,6H2,1-3H3,(H,17,18)
InChIKeyXUZIEAKWYKCFMK-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.87
Rot. Bonds7

About 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid

3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid (PubChem CID 114417820) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
PubChem CID114417820
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
SMILESCc1cc(OCC(NC(C)C)C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-7(2)15-10(13(17)18)6-21-12-4-8(3)11(16(19)20)5-9(12)14/h4-5,7,10,15H,6H2,1-3H3,(H,17,18)
InChIKeyXUZIEAKWYKCFMK-UHFFFAOYSA-N
XLogP1.87
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.87
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-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
CID 114417284
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
2-(2-fluoro-5-methyl-4-nitrophenoxy)-1-phenylethanamine
CID 114416740
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280
N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
CID 114417430
1-cyclopentyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 103160727
3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 62110632
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid (CID 114417820) is 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid is Cc1cc(OCC(NC(C)C)C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is XUZIEAKWYKCFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-7(2)15-10(13(17)18)6-21-12-4-8(3)11(16(19)20)5-9(12)14/h4-5,7,10,15H,6H2,1-3H3,(H,17,18).
What are the key properties of 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid?
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 300.29 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 114417820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).