(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one

C15H19NO2 — CID 125457469

IUPAC(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
SMILESCCc1cccc(N2CCC[C@@H](C(C)=O)C2=O)c1
InChIInChI=1S/C15H19NO2/c1-3-12-6-4-7-13(10-12)16-9-5-8-14(11(2)17)15(16)18/h4,6-7,10,14H,3,5,8-9H2,1-2H3/t14-/m0/s1
InChIKeyKWAMXPDLJNKTJU-AWEZNQCLSA-N
MW245.32 g/mol
LogP2.58
Rot. Bonds3

About (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one

(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one (PubChem CID 125457469) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
PubChem CID125457469
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
SMILESCCc1cccc(N2CCC[C@@H](C(C)=O)C2=O)c1
InChIInChI=1S/C15H19NO2/c1-3-12-6-4-7-13(10-12)16-9-5-8-14(11(2)17)15(16)18/h4,6-7,10,14H,3,5,8-9H2,1-2H3/t14-/m0/s1
InChIKeyKWAMXPDLJNKTJU-AWEZNQCLSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
CID 125457892
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one
CID 63789981
2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944180
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271
1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64959166
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765
2-benzoyl-1-(3-ethylphenyl)-4-methyldiazinan-3-one
CID 22157429
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one
CID 125450755
1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione
CID 117404686

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one?
The IUPAC name of (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one (CID 125457469) is (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one?
The canonical SMILES for (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one is CCc1cccc(N2CCC[C@@H](C(C)=O)C2=O)c1.
What is the InChIKey of (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one?
The InChIKey is KWAMXPDLJNKTJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-12-6-4-7-13(10-12)16-9-5-8-14(11(2)17)15(16)18/h4,6-7,10,14H,3,5,8-9H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one?
(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one has a molecular weight of 245.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one is sourced from PubChem (CID 125457469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).