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

C14H17NO3 — CID 125457892

IUPAC(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
SMILESCOc1cccc(N2CCC[C@@H](C(C)=O)C2=O)c1
InChIInChI=1S/C14H17NO3/c1-10(16)13-7-4-8-15(14(13)17)11-5-3-6-12(9-11)18-2/h3,5-6,9,13H,4,7-8H2,1-2H3/t13-/m0/s1
InChIKeyNHVCIBSNFLQWIC-ZDUSSCGKSA-N
MW247.29 g/mol
LogP2.03
Rot. Bonds3

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

(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one (PubChem CID 125457892) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
PubChem CID125457892
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
SMILESCOc1cccc(N2CCC[C@@H](C(C)=O)C2=O)c1
InChIInChI=1S/C14H17NO3/c1-10(16)13-7-4-8-15(14(13)17)11-5-3-6-12(9-11)18-2/h3,5-6,9,13H,4,7-8H2,1-2H3/t13-/m0/s1
InChIKeyNHVCIBSNFLQWIC-ZDUSSCGKSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
CID 125457469
(3S)-N-tert-butyl-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 92991023
1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one
CID 58957147
3-benzoyl-1-(4-methoxyphenyl)piperidin-2-one
CID 166437081
(3S)-N-[(2R)-butan-2-yl]-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 93330707
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271
N-[1-(3-methoxyphenyl)piperidin-3-yl]-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 86966191
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
1-(3-methoxyphenyl)-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]piperidin-2-one
CID 133372898
4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 24715973

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one?
The IUPAC name of (3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one (CID 125457892) is (3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one?
The canonical SMILES for (3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one is COc1cccc(N2CCC[C@@H](C(C)=O)C2=O)c1.
What is the InChIKey of (3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one?
The InChIKey is NHVCIBSNFLQWIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(16)13-7-4-8-15(14(13)17)11-5-3-6-12(9-11)18-2/h3,5-6,9,13H,4,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one?
(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one has a molecular weight of 247.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 125457892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).