3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid

C11H13FN2O5 — CID 82315313

IUPAC3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O5/c12-8-2-1-7(5-9(8)14(18)19)10(15)6-13-4-3-11(16)17/h1-2,5,10,13,15H,3-4,6H2,(H,16,17)
InChIKeyDQXGZMOKBZERPY-UHFFFAOYSA-N
MW272.23 g/mol
LogP0.83
Rot. Bonds7

About 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid

3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid (PubChem CID 82315313) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid
PubChem CID82315313
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O5/c12-8-2-1-7(5-9(8)14(18)19)10(15)6-13-4-3-11(16)17/h1-2,5,10,13,15H,3-4,6H2,(H,16,17)
InChIKeyDQXGZMOKBZERPY-UHFFFAOYSA-N
XLogP0.83
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423
2-(cyclopropylamino)-1-(4-fluoro-3-nitrophenyl)ethanol
CID 82315318
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-nitrobenzamide
CID 55652813
(1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol
CID 129392335
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-N-ethylpropanamide
CID 115582033
(4-fluoro-3-nitrophenyl)-methoxymethanol
CID 174484275
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 21426690
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
CID 66111249

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid (CID 82315313) is 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid is O=C(O)CCNCC(O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid?
The InChIKey is DQXGZMOKBZERPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c12-8-2-1-7(5-9(8)14(18)19)10(15)6-13-4-3-11(16)17/h1-2,5,10,13,15H,3-4,6H2,(H,16,17).
What are the key properties of 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid?
3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid has a molecular weight of 272.23 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid is sourced from PubChem (CID 82315313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).