(3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one

C10H13NO2 — CID 130697576

IUPAC(3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one
SMILESCC(=O)[C@@H](C)[C@@H](O)c1ccccn1
InChIInChI=1S/C10H13NO2/c1-7(8(2)12)10(13)9-5-3-4-6-11-9/h3-7,10,13H,1-2H3/t7-,10-/m1/s1
InChIKeyDYDAFRUUJLDDRN-GMSGAONNSA-N
MW179.22 g/mol
LogP1.34
Rot. Bonds3

About (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one

(3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one (PubChem CID 130697576) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one
PubChem CID130697576
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one
SMILESCC(=O)[C@@H](C)[C@@H](O)c1ccccn1
InChIInChI=1S/C10H13NO2/c1-7(8(2)12)10(13)9-5-3-4-6-11-9/h3-7,10,13H,1-2H3/t7-,10-/m1/s1
InChIKeyDYDAFRUUJLDDRN-GMSGAONNSA-N
XLogP1.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-methyl-1-pyridin-2-ylpropan-1-ol
CID 51670363
(1S,2S)-1-pyridin-2-ylpropane-1,2-diol
CID 28766943
2,4-dipyridin-2-ylpentan-3-one
CID 141048798
2-amino-3-methyl-1-pyridin-2-ylbutan-1-ol
CID 82280795
(2S)-2-methoxy-1-pyridin-2-ylpropan-1-ol
CID 131085993
2-methyl-1-pyridin-2-ylbutan-1-ol
CID 79444533
2,3-dihydroxy-3-pyridin-2-ylpropanamide
CID 171867575
(1S)-1-pyridin-2-ylethanol;hydrochloride
CID 71757448
(2R)-2-pyridin-2-ylpropanoate
CID 86306983
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
N-[(1R)-1-pyridin-2-ylethyl]hydroxylamine
CID 51441798
lithium 2-pyridin-2-ylpropanoate
CID 175058549

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one?
The IUPAC name of (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one (CID 130697576) is (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one.
What is the SMILES notation for (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one?
The canonical SMILES for (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one is CC(=O)[C@@H](C)[C@@H](O)c1ccccn1.
What is the InChIKey of (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one?
The InChIKey is DYDAFRUUJLDDRN-GMSGAONNSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(8(2)12)10(13)9-5-3-4-6-11-9/h3-7,10,13H,1-2H3/t7-,10-/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one?
(3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one has a molecular weight of 179.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-3-methyl-4-pyridin-2-ylbutan-2-one is sourced from PubChem (CID 130697576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).