(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one

C11H13FN2O2 — CID 172985909

IUPAC(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one
SMILESCC(=O)[C@H](N)CO/N=C/c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O2/c1-8(15)11(13)7-16-14-6-9-2-4-10(12)5-3-9/h2-6,11H,7,13H2,1H3/b14-6+/t11-/m1/s1
InChIKeyWHQJSJDPPXUJSS-JBARUQGQSA-N
MW224.24 g/mol
LogP1.09
Rot. Bonds5

About (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one

(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one (PubChem CID 172985909) has the molecular formula C11H13FN2O2 and a molecular weight of 224.24 g/mol. Its IUPAC name is (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one.

Molecular Properties

Compound Name(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one
PubChem CID172985909
Molecular FormulaC11H13FN2O2
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one
SMILESCC(=O)[C@H](N)CO/N=C/c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O2/c1-8(15)11(13)7-16-14-6-9-2-4-10(12)5-3-9/h2-6,11H,7,13H2,1H3/b14-6+/t11-/m1/s1
InChIKeyWHQJSJDPPXUJSS-JBARUQGQSA-N
XLogP1.09
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-amine
CID 58684150
ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
CID 11530312
(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid
CID 11042278
2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-phenylacetamide
CID 47096591
1-(4-fluorophenyl)-N-[(4-fluorophenyl)methoxy]methanimine
CID 76856167
3-[(E)-(4-fluorophenyl)methylideneamino]oxypropan-1-amine
CID 58685118
methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
CID 10913234
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid
CID 58271861
methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
CID 10977007
3-[(E)-benzylideneamino]oxy-2-fluoropropan-1-amine
CID 88596184
3-(benzylideneamino)oxy-2-fluoropropan-1-amine
CID 54426096

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one?
The IUPAC name of (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one (CID 172985909) is (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one.
What is the SMILES notation for (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one?
The canonical SMILES for (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one is CC(=O)[C@H](N)CO/N=C/c1ccc(F)cc1.
What is the InChIKey of (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one?
The InChIKey is WHQJSJDPPXUJSS-JBARUQGQSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-8(15)11(13)7-16-14-6-9-2-4-10(12)5-3-9/h2-6,11H,7,13H2,1H3/b14-6+/t11-/m1/s1.
What are the key properties of (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one?
(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one has a molecular weight of 224.24 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one is sourced from PubChem (CID 172985909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).