potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one

C11H14KNO2 — CID 58233628

IUPACpotassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one
SMILESCN[C@@H](Cc1c[c-]c(O)cc1)C(C)=O.[K+]
InChIInChI=1S/C11H14NO2.K/c1-8(13)11(12-2)7-9-3-5-10(14)6-4-9;/h3-5,11-12,14H,7H2,1-2H3;/q-1;+1/t11-;/m0./s1
InChIKeyZWKCMAWUXCDQHN-MERQFXBCSA-N
MW231.34 g/mol
LogP-2.08
Rot. Bonds4

About potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one

potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one (PubChem CID 58233628) has the molecular formula C11H14KNO2 and a molecular weight of 231.34 g/mol. Its IUPAC name is potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Namepotassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one
PubChem CID58233628
Molecular FormulaC11H14KNO2
Molecular Weight231.34 g/mol
Exact Mass231.07
IUPAC Namepotassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one
SMILESCN[C@@H](Cc1c[c-]c(O)cc1)C(C)=O.[K+]
InChIInChI=1S/C11H14NO2.K/c1-8(13)11(12-2)7-9-3-5-10(14)6-4-9;/h3-5,11-12,14H,7H2,1-2H3;/q-1;+1/t11-;/m0./s1
InChIKeyZWKCMAWUXCDQHN-MERQFXBCSA-N
XLogP-2.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one?
The IUPAC name of potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one (CID 58233628) is potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one.
What is the SMILES notation for potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one?
The canonical SMILES for potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one is CN[C@@H](Cc1c[c-]c(O)cc1)C(C)=O.[K+].
What is the InChIKey of potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one?
The InChIKey is ZWKCMAWUXCDQHN-MERQFXBCSA-N. The full InChI is InChI=1S/C11H14NO2.K/c1-8(13)11(12-2)7-9-3-5-10(14)6-4-9;/h3-5,11-12,14H,7H2,1-2H3;/q-1;+1/t11-;/m0./s1.
What are the key properties of potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one?
potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one has a molecular weight of 231.34 g/mol, XLogP of -2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3S)-4-(4-hydroxybenzene-5-id-1-yl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 58233628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).