3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid

C16H20N2O3 — CID 89483012

IUPAC3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid
SMILESN#CCC(=O)C1CCCCN1.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H12N2O.C8H8O2/c9-5-4-8(11)7-3-1-2-6-10-7;9-8(10)6-7-4-2-1-3-5-7/h7,10H,1-4,6H2;1-5H,6H2,(H,9,10)
InChIKeyAURLMYUMOSNKNP-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.92
Rot. Bonds4

About 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid

3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid (PubChem CID 89483012) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid.

Molecular Properties

Compound Name3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid
PubChem CID89483012
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid
SMILESN#CCC(=O)C1CCCCN1.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H12N2O.C8H8O2/c9-5-4-8(11)7-3-1-2-6-10-7;9-8(10)6-7-4-2-1-3-5-7/h7,10H,1-4,6H2;1-5H,6H2,(H,9,10)
InChIKeyAURLMYUMOSNKNP-UHFFFAOYSA-N
XLogP1.92
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
phenyl(piperidin-2-yl)methanone
CID 19772085
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857
1-(azepan-2-yl)-2-(3-fluorophenyl)ethanone
CID 116582471
2-[3-(piperidine-2-carbonylamino)phenyl]acetic acid
CID 65350284
piperidin-2-yl 2-phenylacetate
CID 154340125
2-phenylacetic acid;dihydrate
CID 168967514
1-piperidin-2-yl-2-(4-propan-2-ylphenyl)ethanone
CID 116547889
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
2-phenyl-1-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 160707821
N-benzyl-N-cyclopropylpiperidine-2-carboxamide
CID 43579225
cyclohexanamine;2-phenylacetic acid
CID 70192288

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid?
The IUPAC name of 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid (CID 89483012) is 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid.
What is the SMILES notation for 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid?
The canonical SMILES for 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid is N#CCC(=O)C1CCCCN1.O=C(O)Cc1ccccc1.
What is the InChIKey of 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid?
The InChIKey is AURLMYUMOSNKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O.C8H8O2/c9-5-4-8(11)7-3-1-2-6-10-7;9-8(10)6-7-4-2-1-3-5-7/h7,10H,1-4,6H2;1-5H,6H2,(H,9,10).
What are the key properties of 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid?
3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid has a molecular weight of 288.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-piperidin-2-ylpropanenitrile;2-phenylacetic acid is sourced from PubChem (CID 89483012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).