3-hydroxy-3-(methylamino)butan-2-one

C5H11NO2 — CID 59918462

IUPAC3-hydroxy-3-(methylamino)butan-2-one
SMILESCNC(C)(O)C(C)=O
InChIInChI=1S/C5H11NO2/c1-4(7)5(2,8)6-3/h6,8H,1-3H3
InChIKeyVBSFWKZMCQXKEO-UHFFFAOYSA-N
MW117.15 g/mol
LogP-0.50
Rot. Bonds2

About 3-hydroxy-3-(methylamino)butan-2-one

3-hydroxy-3-(methylamino)butan-2-one (PubChem CID 59918462) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 3-hydroxy-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(methylamino)butan-2-one
PubChem CID59918462
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name3-hydroxy-3-(methylamino)butan-2-one
SMILESCNC(C)(O)C(C)=O
InChIInChI=1S/C5H11NO2/c1-4(7)5(2,8)6-3/h6,8H,1-3H3
InChIKeyVBSFWKZMCQXKEO-UHFFFAOYSA-N
XLogP-0.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(methylamino)butan-2-one
CID 90769202
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
2-methylpropan-2-ol;propan-2-one;hydrate
CID 86602953
bis(2,3-dihydroxy-2,3-dimethylbutanedioic acid);bis(oxovanadium)
CID 5255084
(3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one
CID 129214100
3-amino-3-methylbutan-2-one
CID 4913006
CID 58312499
CID 58312499
N-[2-(methylamino)propan-2-yl]-N'-[2-[[3-[2-(methylamino)propan-2-ylamino]-3-oxopropanoyl]amino]propan-2-yl]propanediamide
CID 21036198
(3R)-3-hydroxy-2,2,3-tris(methylamino)butanoic acid
CID 18610876
(5R)-3,3,5-trimethyl-5-(methylamino)heptan-2-one
CID 118120014
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(methylamino)butan-2-one?
The IUPAC name of 3-hydroxy-3-(methylamino)butan-2-one (CID 59918462) is 3-hydroxy-3-(methylamino)butan-2-one.
What is the SMILES notation for 3-hydroxy-3-(methylamino)butan-2-one?
The canonical SMILES for 3-hydroxy-3-(methylamino)butan-2-one is CNC(C)(O)C(C)=O.
What is the InChIKey of 3-hydroxy-3-(methylamino)butan-2-one?
The InChIKey is VBSFWKZMCQXKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-4(7)5(2,8)6-3/h6,8H,1-3H3.
What are the key properties of 3-hydroxy-3-(methylamino)butan-2-one?
3-hydroxy-3-(methylamino)butan-2-one has a molecular weight of 117.15 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(methylamino)butan-2-one is sourced from PubChem (CID 59918462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).