[[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate

C12H13FN2O6 — CID 175082755

IUPAC[[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate
SMILESCC(O)CC(=O)ONC(=O)Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O6/c1-7(16)4-12(18)21-14-11(17)6-8-2-3-9(13)10(5-8)15(19)20/h2-3,5,7,16H,4,6H2,1H3,(H,14,17)
InChIKeyXOOLYJBQLUOHHO-UHFFFAOYSA-N
MW300.24 g/mol
LogP0.62
Rot. Bonds5

About [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate

[[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate (PubChem CID 175082755) has the molecular formula C12H13FN2O6 and a molecular weight of 300.24 g/mol. Its IUPAC name is [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate.

Molecular Properties

Compound Name[[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate
PubChem CID175082755
Molecular FormulaC12H13FN2O6
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name[[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate
SMILESCC(O)CC(=O)ONC(=O)Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O6/c1-7(16)4-12(18)21-14-11(17)6-8-2-3-9(13)10(5-8)15(19)20/h2-3,5,7,16H,4,6H2,1H3,(H,14,17)
InChIKeyXOOLYJBQLUOHHO-UHFFFAOYSA-N
XLogP0.62
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate?
The IUPAC name of [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate (CID 175082755) is [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate.
What is the SMILES notation for [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate?
The canonical SMILES for [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate is CC(O)CC(=O)ONC(=O)Cc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate?
The InChIKey is XOOLYJBQLUOHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O6/c1-7(16)4-12(18)21-14-11(17)6-8-2-3-9(13)10(5-8)15(19)20/h2-3,5,7,16H,4,6H2,1H3,(H,14,17).
What are the key properties of [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate?
[[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate has a molecular weight of 300.24 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate is sourced from PubChem (CID 175082755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).