(3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile

C14H11N3O2 — CID 51537056

IUPAC(3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile
SMILESCC1(c2ccccc2)[C@H](C#N)C(=O)NC(=O)[C@@H]1C#N
InChIInChI=1S/C14H11N3O2/c1-14(9-5-3-2-4-6-9)10(7-15)12(18)17-13(19)11(14)8-16/h2-6,10-11H,1H3,(H,17,18,19)/t10-,11+,14?
InChIKeyDUHIKGWFSCWEBA-BVUQATHDSA-N
MW253.26 g/mol
LogP0.88
Rot. Bonds1

About (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile

(3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile (PubChem CID 51537056) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile
PubChem CID51537056
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name(3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile
SMILESCC1(c2ccccc2)[C@H](C#N)C(=O)NC(=O)[C@@H]1C#N
InChIInChI=1S/C14H11N3O2/c1-14(9-5-3-2-4-6-9)10(7-15)12(18)17-13(19)11(14)8-16/h2-6,10-11H,1H3,(H,17,18,19)/t10-,11+,14?
InChIKeyDUHIKGWFSCWEBA-BVUQATHDSA-N
XLogP0.88
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxyphenyl)-4-methyl-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 22621530
4-methyl-4-naphthalen-2-yl-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 22621523
(3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
CID 1237855
(3S,5S)-4,4-dimethyl-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 86309063
4-indol-1-yl-4-methyl-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 22621496
(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile
CID 86309083
(3S,3aR,6S,6aR)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropyrrolo[3,2-b]pyrrole-3,6-dicarbonitrile
CID 15557652
(3S,4R)-5,5-dimethyl-2,6-dioxo-4-phenylpiperidine-3-carbonitrile
CID 7347371
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carbonitrile
CID 6427547
4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile
CID 147025382
(3S,4S)-3,4-dimethyl-3-phenylpyrrolidine-2,5-dione
CID 921939
(3R,4R,6S)-5,5-dimethyl-2-oxo-4,6-diphenylpiperidine-3-carbonitrile
CID 138970589

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile?
The IUPAC name of (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile (CID 51537056) is (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile.
What is the SMILES notation for (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile?
The canonical SMILES for (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile is CC1(c2ccccc2)[C@H](C#N)C(=O)NC(=O)[C@@H]1C#N.
What is the InChIKey of (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile?
The InChIKey is DUHIKGWFSCWEBA-BVUQATHDSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-14(9-5-3-2-4-6-9)10(7-15)12(18)17-13(19)11(14)8-16/h2-6,10-11H,1H3,(H,17,18,19)/t10-,11+,14?.
What are the key properties of (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile?
(3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile has a molecular weight of 253.26 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile is sourced from PubChem (CID 51537056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).