(2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile

C16H18N2O2 — CID 7054818

IUPAC(2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile
SMILESCC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N
InChIInChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyWUTYHTAHLPCSRI-BPUTZDHNSA-N
MW270.33 g/mol
LogP2.12
Rot. Bonds2

About (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile

(2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile (PubChem CID 7054818) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile
PubChem CID7054818
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile
SMILESCC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N
InChIInChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyWUTYHTAHLPCSRI-BPUTZDHNSA-N
XLogP2.12
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4R)-3-acetyl-1,2,4-trimethyl-6-oxopiperidine-2-carbonitrile
CID 11868463
(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 102106518
1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
CID 69303844
5-hydroxy-4-phenyl-1-propan-2-ylpyrrolidin-2-one
CID 10536867
(4S,5R,6R)-5-acetyl-4,6-diphenyloxan-2-one
CID 15448194
1,4,5-triphenylpyrrolidin-2-one
CID 3541740
(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
CID 98127168
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 792850
methyl (1R,3R,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98173141
acetic acid;trans-(1R,2S)-2-phenylcyclopropan-1-amine
CID 22216545
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile (CID 7054818) is (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile is CC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N.
What is the InChIKey of (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile?
The InChIKey is WUTYHTAHLPCSRI-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3/t13-,15-,16-/m0/s1.
What are the key properties of (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile?
(2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile has a molecular weight of 270.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile is sourced from PubChem (CID 7054818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).