4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one

C12H21NO3 — CID 131855315

IUPAC4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one
SMILESCC(=O)CCN1CCC(C)(O)C(C(C)=O)C1
InChIInChI=1S/C12H21NO3/c1-9(14)4-6-13-7-5-12(3,16)11(8-13)10(2)15/h11,16H,4-8H2,1-3H3
InChIKeyPXKOWVZXOMJYQD-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.63
Rot. Bonds4

About 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one

4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one (PubChem CID 131855315) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one
PubChem CID131855315
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one
SMILESCC(=O)CCN1CCC(C)(O)C(C(C)=O)C1
InChIInChI=1S/C12H21NO3/c1-9(14)4-6-13-7-5-12(3,16)11(8-13)10(2)15/h11,16H,4-8H2,1-3H3
InChIKeyPXKOWVZXOMJYQD-UHFFFAOYSA-N
XLogP0.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
4-(4-hydroxy-4-methylazepan-1-yl)butan-2-one
CID 107405316
4-(3-hydroxy-3-methylazetidin-1-yl)butan-2-one
CID 130847612
4-(8-azaspiro[4.5]decan-8-yl)butan-2-one
CID 63158919
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one
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4-(3-fluoroazepan-1-yl)butan-2-one
CID 130676021
N-cyclopropyl-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propanamide
CID 72859408
1-(4-hydroxy-4-methyl-1-phenylpiperidin-3-yl)ethanone
CID 57060479
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
4-(4-ethylpiperazin-1-yl)butan-2-one
CID 20802873
N-cyclopentyl-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propanamide
CID 72872519
4-(3-methoxy-3-methylpiperidin-1-yl)butan-2-one
CID 107393646

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one?
The IUPAC name of 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one (CID 131855315) is 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one.
What is the SMILES notation for 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one?
The canonical SMILES for 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one is CC(=O)CCN1CCC(C)(O)C(C(C)=O)C1.
What is the InChIKey of 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one?
The InChIKey is PXKOWVZXOMJYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(14)4-6-13-7-5-12(3,16)11(8-13)10(2)15/h11,16H,4-8H2,1-3H3.
What are the key properties of 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one?
4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one has a molecular weight of 227.30 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-4-hydroxy-4-methylpiperidin-1-yl)butan-2-one is sourced from PubChem (CID 131855315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).