oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile

C17H22N2O4 — CID 24842571

IUPACoxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile
SMILESN#CC(CCN1CCCCC1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2.C2H2O4/c16-13-15(14-7-3-1-4-8-14)9-12-17-10-5-2-6-11-17;3-1(4)2(5)6/h1,3-4,7-8,15H,2,5-6,9-12H2;(H,3,4)(H,5,6)
InChIKeyYXVHEWUKBUHMNH-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.33
Rot. Bonds4

About oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile

oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile (PubChem CID 24842571) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile.

Molecular Properties

Compound Nameoxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile
PubChem CID24842571
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameoxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile
SMILESN#CC(CCN1CCCCC1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2.C2H2O4/c16-13-15(14-7-3-1-4-8-14)9-12-17-10-5-2-6-11-17;3-1(4)2(5)6/h1,3-4,7-8,15H,2,5-6,9-12H2;(H,3,4)(H,5,6)
InChIKeyYXVHEWUKBUHMNH-UHFFFAOYSA-N
XLogP2.33
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile?
The IUPAC name of oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile (CID 24842571) is oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile.
What is the SMILES notation for oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile?
The canonical SMILES for oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile is N#CC(CCN1CCCCC1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile?
The InChIKey is YXVHEWUKBUHMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2.C2H2O4/c16-13-15(14-7-3-1-4-8-14)9-12-17-10-5-2-6-11-17;3-1(4)2(5)6/h1,3-4,7-8,15H,2,5-6,9-12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile?
oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile has a molecular weight of 318.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-phenyl-4-piperidin-1-ylbutanenitrile is sourced from PubChem (CID 24842571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).