(3S)-3-(hydroxyamino)-4-phenylbutan-2-one

C10H13NO2 — CID 121371812

IUPAC(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
SMILESCC(=O)[C@H](Cc1ccccc1)NO
InChIInChI=1S/C10H13NO2/c1-8(12)10(11-13)7-9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3/t10-/m0/s1
InChIKeyWSDIDFHZKJXMBE-JTQLQIEISA-N
MW179.22 g/mol
LogP1.17
Rot. Bonds4

About (3S)-3-(hydroxyamino)-4-phenylbutan-2-one

(3S)-3-(hydroxyamino)-4-phenylbutan-2-one (PubChem CID 121371812) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (3S)-3-(hydroxyamino)-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
PubChem CID121371812
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
SMILESCC(=O)[C@H](Cc1ccccc1)NO
InChIInChI=1S/C10H13NO2/c1-8(12)10(11-13)7-9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3/t10-/m0/s1
InChIKeyWSDIDFHZKJXMBE-JTQLQIEISA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
(3S)-4-phenyl-3-(2-phenylethylamino)butan-2-one
CID 69016992
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
2-methyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]propane-2-sulfinamide
CID 102140135
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
CID 118428762
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxyamino)-4-phenylbutan-2-one?
The IUPAC name of (3S)-3-(hydroxyamino)-4-phenylbutan-2-one (CID 121371812) is (3S)-3-(hydroxyamino)-4-phenylbutan-2-one.
What is the SMILES notation for (3S)-3-(hydroxyamino)-4-phenylbutan-2-one?
The canonical SMILES for (3S)-3-(hydroxyamino)-4-phenylbutan-2-one is CC(=O)[C@H](Cc1ccccc1)NO.
What is the InChIKey of (3S)-3-(hydroxyamino)-4-phenylbutan-2-one?
The InChIKey is WSDIDFHZKJXMBE-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13NO2/c1-8(12)10(11-13)7-9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-(hydroxyamino)-4-phenylbutan-2-one?
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one has a molecular weight of 179.22 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxyamino)-4-phenylbutan-2-one is sourced from PubChem (CID 121371812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).