3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile

C15H24N4 — CID 164922020

IUPAC3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile
SMILESCC(C)N1CCC(C2CCN(C#N)C2)C(CC#N)C1
InChIInChI=1S/C15H24N4/c1-12(2)19-8-5-15(13(10-19)3-6-16)14-4-7-18(9-14)11-17/h12-15H,3-5,7-10H2,1-2H3
InChIKeyHKMWJOWESRDGTI-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.05
Rot. Bonds3

About 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile

3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile (PubChem CID 164922020) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile
PubChem CID164922020
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Name3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile
SMILESCC(C)N1CCC(C2CCN(C#N)C2)C(CC#N)C1
InChIInChI=1S/C15H24N4/c1-12(2)19-8-5-15(13(10-19)3-6-16)14-4-7-18(9-14)11-17/h12-15H,3-5,7-10H2,1-2H3
InChIKeyHKMWJOWESRDGTI-UHFFFAOYSA-N
XLogP2.05
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile (CID 164922020) is 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile is CC(C)N1CCC(C2CCN(C#N)C2)C(CC#N)C1.
What is the InChIKey of 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile?
The InChIKey is HKMWJOWESRDGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4/c1-12(2)19-8-5-15(13(10-19)3-6-16)14-4-7-18(9-14)11-17/h12-15H,3-5,7-10H2,1-2H3.
What are the key properties of 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile?
3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile has a molecular weight of 260.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyanomethyl)-1-propan-2-ylpiperidin-4-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 164922020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).