(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one

C16H21NO2 — CID 125450755

IUPAC(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2ccccc2CC)C1=O
InChIInChI=1S/C16H21NO2/c1-3-12-8-5-6-10-14(12)17-11-7-9-13(16(17)19)15(18)4-2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3/t13-/m0/s1
InChIKeySQQNKLWMIDSZMY-ZDUSSCGKSA-N
MW259.35 g/mol
LogP2.97
Rot. Bonds4

About (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one

(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one (PubChem CID 125450755) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one
PubChem CID125450755
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2ccccc2CC)C1=O
InChIInChI=1S/C16H21NO2/c1-3-12-8-5-6-10-14(12)17-11-7-9-13(16(17)19)15(18)4-2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3/t13-/m0/s1
InChIKeySQQNKLWMIDSZMY-ZDUSSCGKSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.97
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)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
(3S)-1-(2-methoxyphenyl)-3-propanoylpiperidin-2-one
CID 125450904
(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
CID 125449935
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
CID 125450220
(3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one
CID 125449964
(3S)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one
CID 125449969
(3S)-4-(cyclobutanecarbonyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one
CID 93290815
4-(cyclopentanecarbonyl)-1-(2-ethylphenyl)-3-methylpiperazin-2-one
CID 24716603
3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449452
(3R)-1-(2-ethylphenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
CID 93290812

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one?
The IUPAC name of (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one (CID 125450755) is (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one.
What is the SMILES notation for (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one?
The canonical SMILES for (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one is CCC(=O)[C@@H]1CCCN(c2ccccc2CC)C1=O.
What is the InChIKey of (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one?
The InChIKey is SQQNKLWMIDSZMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-12-8-5-6-10-14(12)17-11-7-9-13(16(17)19)15(18)4-2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one?
(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one is sourced from PubChem (CID 125450755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).