3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile

C16H18N2O2 — CID 125449257

IUPAC3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
SMILESCc1ccc(N2CCC[C@H](C(=O)CC#N)C2=O)cc1C
InChIInChI=1S/C16H18N2O2/c1-11-5-6-13(10-12(11)2)18-9-3-4-14(16(18)20)15(19)7-8-17/h5-6,10,14H,3-4,7,9H2,1-2H3/t14-/m1/s1
InChIKeyAOKMYMOWIPUPRG-CQSZACIVSA-N
MW270.33 g/mol
LogP2.53
Rot. Bonds3

About 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile

3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile (PubChem CID 125449257) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
PubChem CID125449257
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
SMILESCc1ccc(N2CCC[C@H](C(=O)CC#N)C2=O)cc1C
InChIInChI=1S/C16H18N2O2/c1-11-5-6-13(10-12(11)2)18-9-3-4-14(16(18)20)15(19)7-8-17/h5-6,10,14H,3-4,7,9H2,1-2H3/t14-/m1/s1
InChIKeyAOKMYMOWIPUPRG-CQSZACIVSA-N
XLogP2.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.53
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

3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449567
3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449544
3-[(3R)-1-(2,6-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125450346
(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124694739
3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449452
(3R)-N-(cyclopropylmethyl)-1-(3,4-dimethylphenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 95049411
3-[(3R)-1-(2-chloro-3-fluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449953
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 124698156
(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 124690681
(3R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124695032
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile (CID 125449257) is 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile is Cc1ccc(N2CCC[C@H](C(=O)CC#N)C2=O)cc1C.
What is the InChIKey of 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The InChIKey is AOKMYMOWIPUPRG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-5-6-13(10-12(11)2)18-9-3-4-14(16(18)20)15(19)7-8-17/h5-6,10,14H,3-4,7,9H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile has a molecular weight of 270.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 125449257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).