(3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one

C21H31NO2 — CID 160867179

IUPAC(3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one
SMILESCCCCCCCCc1ccc(C(=O)C[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C21H31NO2/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)20(23)16-19-10-8-15-22-21(19)24/h11-14,19H,2-10,15-16H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeySLGRHCGBUZFVCG-LJQANCHMSA-N
MW329.48 g/mol
LogP4.69
Rot. Bonds10

About (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one

(3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one (PubChem CID 160867179) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one
PubChem CID160867179
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one
SMILESCCCCCCCCc1ccc(C(=O)C[C@H]2CCCNC2=O)cc1
InChIInChI=1S/C21H31NO2/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)20(23)16-19-10-8-15-22-21(19)24/h11-14,19H,2-10,15-16H2,1H3,(H,22,24)/t19-/m1/s1
InChIKeySLGRHCGBUZFVCG-LJQANCHMSA-N
XLogP4.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide
CID 54765874
3-dodecylpiperidin-2-one
CID 67992079
2-[(4R)-4-hydroxypyrrolidin-2-yl]-1-(4-octylphenyl)ethanone
CID 159041092
(4-hexylphenyl)-piperidin-2-ylmethanone
CID 82341686
2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone
CID 70444561
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
cyclopentyl-(4-pentylphenyl)methanone
CID 146007805
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one?
The IUPAC name of (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one (CID 160867179) is (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one.
What is the SMILES notation for (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one?
The canonical SMILES for (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one is CCCCCCCCc1ccc(C(=O)C[C@H]2CCCNC2=O)cc1.
What is the InChIKey of (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one?
The InChIKey is SLGRHCGBUZFVCG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31NO2/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)20(23)16-19-10-8-15-22-21(19)24/h11-14,19H,2-10,15-16H2,1H3,(H,22,24)/t19-/m1/s1.
What are the key properties of (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one?
(3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one has a molecular weight of 329.48 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-octylphenyl)-2-oxoethyl]piperidin-2-one is sourced from PubChem (CID 160867179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).