1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile

C17H23N3 — CID 117005823

IUPAC1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile
SMILESCc1cccc(N2CCCC(N3CCC(C#N)C3)C2)c1
InChIInChI=1S/C17H23N3/c1-14-4-2-5-16(10-14)19-8-3-6-17(13-19)20-9-7-15(11-18)12-20/h2,4-5,10,15,17H,3,6-9,12-13H2,1H3
InChIKeyOESFACIXDWCYSH-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.81
Rot. Bonds2

About 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile

1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 117005823) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile
PubChem CID117005823
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile
SMILESCc1cccc(N2CCCC(N3CCC(C#N)C3)C2)c1
InChIInChI=1S/C17H23N3/c1-14-4-2-5-16(10-14)19-8-3-6-17(13-19)20-9-7-15(11-18)12-20/h2,4-5,10,15,17H,3,6-9,12-13H2,1H3
InChIKeyOESFACIXDWCYSH-UHFFFAOYSA-N
XLogP2.81
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile (CID 117005823) is 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile is Cc1cccc(N2CCCC(N3CCC(C#N)C3)C2)c1.
What is the InChIKey of 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile?
The InChIKey is OESFACIXDWCYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-14-4-2-5-16(10-14)19-8-3-6-17(13-19)20-9-7-15(11-18)12-20/h2,4-5,10,15,17H,3,6-9,12-13H2,1H3.
What are the key properties of 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile?
1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 269.39 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)piperidin-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 117005823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).