(3R)-3-methyl-4-pyridin-4-ylbutan-2-one

C10H13NO — CID 130031436

IUPAC(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
SMILESCC(=O)[C@H](C)Cc1ccncc1
InChIInChI=1S/C10H13NO/c1-8(9(2)12)7-10-3-5-11-6-4-10/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyCBHJDDAFLBJWJV-MRVPVSSYSA-N
MW163.22 g/mol
LogP1.85
Rot. Bonds3

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

(3R)-3-methyl-4-pyridin-4-ylbutan-2-one (PubChem CID 130031436) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (3R)-3-methyl-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
PubChem CID130031436
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
SMILESCC(=O)[C@H](C)Cc1ccncc1
InChIInChI=1S/C10H13NO/c1-8(9(2)12)7-10-3-5-11-6-4-10/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyCBHJDDAFLBJWJV-MRVPVSSYSA-N
XLogP1.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
1,1,1-trifluoro-3-methyl-4-pyridin-4-ylbutan-2-one
CID 132934559
(2S)-1-pyridin-4-ylpropan-2-ol
CID 94470889
S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate
CID 167273372
(2S)-2-amino-N,N-dimethyl-3-pyridin-4-ylpropanamide
CID 67430342
4-methyl-3-(pyridin-4-ylmethylamino)pentan-2-one
CID 143524446
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
3-methyl-4-(1,2-oxazol-4-yl)butan-2-one
CID 79429663
(3S)-3-amino-2-oxo-4-pyridin-4-ylbutanoic acid
CID 169109798
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-pyridin-4-ylpropanoic acid
CID 91438013

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-pyridin-4-ylbutan-2-one?
The IUPAC name of (3R)-3-methyl-4-pyridin-4-ylbutan-2-one (CID 130031436) is (3R)-3-methyl-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for (3R)-3-methyl-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for (3R)-3-methyl-4-pyridin-4-ylbutan-2-one is CC(=O)[C@H](C)Cc1ccncc1.
What is the InChIKey of (3R)-3-methyl-4-pyridin-4-ylbutan-2-one?
The InChIKey is CBHJDDAFLBJWJV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(9(2)12)7-10-3-5-11-6-4-10/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-3-methyl-4-pyridin-4-ylbutan-2-one?
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one has a molecular weight of 163.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 130031436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).