(E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane

C13H23N3O — CID 145196936

IUPAC(E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane
SMILESCC.CNC(=O)/C=C/CN1CCCC1CC#N
InChIInChI=1S/C11H17N3O.C2H6/c1-13-11(15)5-3-9-14-8-2-4-10(14)6-7-12;1-2/h3,5,10H,2,4,6,8-9H2,1H3,(H,13,15);1-2H3/b5-3+;
InChIKeyMWCSSUKURIJGIR-WGCWOXMQSA-N
MW237.35 g/mol
LogP1.69
Rot. Bonds4

About (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane

(E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane (PubChem CID 145196936) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane.

Molecular Properties

Compound Name(E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane
PubChem CID145196936
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane
SMILESCC.CNC(=O)/C=C/CN1CCCC1CC#N
InChIInChI=1S/C11H17N3O.C2H6/c1-13-11(15)5-3-9-14-8-2-4-10(14)6-7-12;1-2/h3,5,10H,2,4,6,8-9H2,1H3,(H,13,15);1-2H3/b5-3+;
InChIKeyMWCSSUKURIJGIR-WGCWOXMQSA-N
XLogP1.69
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane?
The IUPAC name of (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane (CID 145196936) is (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane.
What is the SMILES notation for (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane?
The canonical SMILES for (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane is CC.CNC(=O)/C=C/CN1CCCC1CC#N.
What is the InChIKey of (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane?
The InChIKey is MWCSSUKURIJGIR-WGCWOXMQSA-N. The full InChI is InChI=1S/C11H17N3O.C2H6/c1-13-11(15)5-3-9-14-8-2-4-10(14)6-7-12;1-2/h3,5,10H,2,4,6,8-9H2,1H3,(H,13,15);1-2H3/b5-3+;.
What are the key properties of (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane?
(E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane has a molecular weight of 237.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(cyanomethyl)pyrrolidin-1-yl]-N-methylbut-2-enamide;ethane is sourced from PubChem (CID 145196936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).