(E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide

C13H21N3O — CID 134583668

IUPAC(E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCCC1C#N
InChIInChI=1S/C13H21N3O/c1-13(2,3)15-12(17)7-5-9-16-8-4-6-11(16)10-14/h5,7,11H,4,6,8-9H2,1-3H3,(H,15,17)/b7-5+
InChIKeyVRLGOANVQXANIH-FNORWQNLSA-N
MW235.33 g/mol
LogP1.45
Rot. Bonds3

About (E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide

(E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide (PubChem CID 134583668) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide
PubChem CID134583668
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCCC1C#N
InChIInChI=1S/C13H21N3O/c1-13(2,3)15-12(17)7-5-9-16-8-4-6-11(16)10-14/h5,7,11H,4,6,8-9H2,1-3H3,(H,15,17)/b7-5+
InChIKeyVRLGOANVQXANIH-FNORWQNLSA-N
XLogP1.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.45
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)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide (CID 134583668) is (E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide is CC(C)(C)NC(=O)/C=C/CN1CCCC1C#N.
What is the InChIKey of (E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide?
The InChIKey is VRLGOANVQXANIH-FNORWQNLSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,3)15-12(17)7-5-9-16-8-4-6-11(16)10-14/h5,7,11H,4,6,8-9H2,1-3H3,(H,15,17)/b7-5+.
What are the key properties of (E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide?
(E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide has a molecular weight of 235.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-(2-cyanopyrrolidin-1-yl)but-2-enamide is sourced from PubChem (CID 134583668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).