(3S)-3-(dimethylamino)-4-hydroxybutan-2-one

C6H13NO2 — CID 59048256

IUPAC(3S)-3-(dimethylamino)-4-hydroxybutan-2-one
SMILESCC(=O)[C@H](CO)N(C)C
InChIInChI=1S/C6H13NO2/c1-5(9)6(4-8)7(2)3/h6,8H,4H2,1-3H3/t6-/m0/s1
InChIKeyDGBVYECMGILADA-LURJTMIESA-N
MW131.18 g/mol
LogP-0.50
Rot. Bonds3

About (3S)-3-(dimethylamino)-4-hydroxybutan-2-one

(3S)-3-(dimethylamino)-4-hydroxybutan-2-one (PubChem CID 59048256) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)-4-hydroxybutan-2-one
PubChem CID59048256
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name(3S)-3-(dimethylamino)-4-hydroxybutan-2-one
SMILESCC(=O)[C@H](CO)N(C)C
InChIInChI=1S/C6H13NO2/c1-5(9)6(4-8)7(2)3/h6,8H,4H2,1-3H3/t6-/m0/s1
InChIKeyDGBVYECMGILADA-LURJTMIESA-N
XLogP-0.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(dimethylamino)-4-hydroxybutan-2-one
CID 59048229
2-(dimethylamino)-3-hydroxypropanoic acid;hydrochloride
CID 87309303
(4S)-4-(dimethylamino)-5-oxohexanamide
CID 59048247
ethane;N-(1-hydroxy-3-oxobutan-2-yl)-N-[2-(methylamino)ethyl]acetamide
CID 170621924
(2S)-2-(dimethylamino)-N-ethyl-3-hydroxy-N-methanidylpropanamide;yttrium
CID 59007239
2-[cyclopropyl-(1-hydroxy-3-oxobutan-2-yl)amino]acetic acid
CID 59945897
3-(hydroxymethyl)pentane-2,4-dione
CID 21422016
ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
2-[acetyl(propyl)amino]-3-hydroxypropanoic acid
CID 104711278
3-(dimethylamino)-4-(1-methylpyrrolidin-2-yl)butan-2-one
CID 58143490
2-(dimethylamino)-4-methylpent-4-enamide
CID 13149597
ethane;5-methyl-3-[methyl(propan-2-yl)amino]hexan-2-one
CID 142312134

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)-4-hydroxybutan-2-one?
The IUPAC name of (3S)-3-(dimethylamino)-4-hydroxybutan-2-one (CID 59048256) is (3S)-3-(dimethylamino)-4-hydroxybutan-2-one.
What is the SMILES notation for (3S)-3-(dimethylamino)-4-hydroxybutan-2-one?
The canonical SMILES for (3S)-3-(dimethylamino)-4-hydroxybutan-2-one is CC(=O)[C@H](CO)N(C)C.
What is the InChIKey of (3S)-3-(dimethylamino)-4-hydroxybutan-2-one?
The InChIKey is DGBVYECMGILADA-LURJTMIESA-N. The full InChI is InChI=1S/C6H13NO2/c1-5(9)6(4-8)7(2)3/h6,8H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of (3S)-3-(dimethylamino)-4-hydroxybutan-2-one?
(3S)-3-(dimethylamino)-4-hydroxybutan-2-one has a molecular weight of 131.18 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)-4-hydroxybutan-2-one is sourced from PubChem (CID 59048256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).