(2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile

C15H16N2O2 — CID 125451049

IUPAC(2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile
SMILESC[C@@H](C#N)C(=O)[C@@H]1CCCN(c2ccccc2)C1=O
InChIInChI=1S/C15H16N2O2/c1-11(10-16)14(18)13-8-5-9-17(15(13)19)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-,13-/m0/s1
InChIKeyZZBBRSIAYNGXEM-AAEUAGOBSA-N
MW256.31 g/mol
LogP2.16
Rot. Bonds3

About (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile

(2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile (PubChem CID 125451049) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile
PubChem CID125451049
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile
SMILESC[C@@H](C#N)C(=O)[C@@H]1CCCN(c2ccccc2)C1=O
InChIInChI=1S/C15H16N2O2/c1-11(10-16)14(18)13-8-5-9-17(15(13)19)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-,13-/m0/s1
InChIKeyZZBBRSIAYNGXEM-AAEUAGOBSA-N
XLogP2.16
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-phenyl-3-propan-2-ylpiperidin-2-one
CID 135182975
2-(2-oxo-1-phenylpiperidin-3-yl)acetic acid
CID 115039422
3-benzoyl-1-(4-methoxyphenyl)piperidin-2-one
CID 166437081
2,2-dimethyl-4-oxo-4-[(2-oxo-1-phenylpiperidin-3-yl)amino]butanoic acid
CID 119133851
N,N-dimethyl-2-[4-[(3R)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]acetamide
CID 97317126
2-(methylamino)-N-(2-oxo-1-phenylpiperidin-3-yl)acetamide
CID 119787596
N-(2-ethylphenyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 20964176
(3S)-3-acetyl-1-(3-methoxyphenyl)piperidin-2-one
CID 125457892
N-cyclopropyl-N-methyl-2-[4-[(3S)-2-oxo-1-phenylpiperidin-3-yl]piperazin-1-yl]acetamide
CID 97344150
(3S)-1-(2-chloro-3-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450772
3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449257
N-(2-oxo-1-phenylpiperidin-3-yl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119787611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile?
The IUPAC name of (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile (CID 125451049) is (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile.
What is the SMILES notation for (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile?
The canonical SMILES for (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile is C[C@@H](C#N)C(=O)[C@@H]1CCCN(c2ccccc2)C1=O.
What is the InChIKey of (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile?
The InChIKey is ZZBBRSIAYNGXEM-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11(10-16)14(18)13-8-5-9-17(15(13)19)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile?
(2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile has a molecular weight of 256.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-oxo-3-[(3S)-2-oxo-1-phenylpiperidin-3-yl]propanenitrile is sourced from PubChem (CID 125451049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).