(3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one

C12H17NO2 — CID 125490825

IUPAC(3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one
SMILESCC(C)[C@](C)(O)C(=O)Cc1ccccn1
InChIInChI=1S/C12H17NO2/c1-9(2)12(3,15)11(14)8-10-6-4-5-7-13-10/h4-7,9,15H,8H2,1-3H3/t12-/m0/s1
InChIKeyKMZKEZIYCLDWSU-LBPRGKRZSA-N
MW207.27 g/mol
LogP1.60
Rot. Bonds4

About (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one

(3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one (PubChem CID 125490825) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one
PubChem CID125490825
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one
SMILESCC(C)[C@](C)(O)C(=O)Cc1ccccn1
InChIInChI=1S/C12H17NO2/c1-9(2)12(3,15)11(14)8-10-6-4-5-7-13-10/h4-7,9,15H,8H2,1-3H3/t12-/m0/s1
InChIKeyKMZKEZIYCLDWSU-LBPRGKRZSA-N
XLogP1.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-(methylamino)-1-pyridin-2-ylbutan-2-one
CID 116566539
methane;3-methyl-1-pyridin-2-ylbutan-2-one
CID 159764567
3-methyl-4-(methylamino)-1-pyridin-2-ylbutan-2-one
CID 116586998
CID 131857449
CID 131857449
4,4,4-trifluoro-1-pyridin-2-yl-3-(trifluoromethyl)butan-2-one
CID 103311490
(3-oxo-4-pyridin-2-ylbutan-2-yl)carbamic acid
CID 67240305
3-ethyl-1-pyridin-2-yl-3-pyrrolidin-1-ylpentan-2-one
CID 79067494
4-methyl-1-pyridin-2-ylheptan-2-one
CID 62620777
N-(4-hydroxybutan-2-yl)-2-pyridin-2-ylacetamide
CID 83188668
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
N-(2-hydroxy-2,3-dimethylbutyl)-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 111484028
3-hydroxy-3-methyl-4-[(2-pyridin-2-ylacetyl)amino]butanoic acid
CID 66001150

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one?
The IUPAC name of (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one (CID 125490825) is (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one?
The canonical SMILES for (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one is CC(C)[C@](C)(O)C(=O)Cc1ccccn1.
What is the InChIKey of (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one?
The InChIKey is KMZKEZIYCLDWSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)12(3,15)11(14)8-10-6-4-5-7-13-10/h4-7,9,15H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one?
(3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one has a molecular weight of 207.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one is sourced from PubChem (CID 125490825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).