(E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide

C13H21N3O — CID 134583667

IUPAC(E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCC(C#N)C1
InChIInChI=1S/C13H21N3O/c1-13(2,3)15-12(17)5-4-7-16-8-6-11(9-14)10-16/h4-5,11H,6-8,10H2,1-3H3,(H,15,17)/b5-4+
InChIKeyMTNHDPRFQMOMKM-SNAWJCMRSA-N
MW235.33 g/mol
LogP1.30
Rot. Bonds3

About (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide

(E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide (PubChem CID 134583667) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide
PubChem CID134583667
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCC(C#N)C1
InChIInChI=1S/C13H21N3O/c1-13(2,3)15-12(17)5-4-7-16-8-6-11(9-14)10-16/h4-5,11H,6-8,10H2,1-3H3,(H,15,17)/b5-4+
InChIKeyMTNHDPRFQMOMKM-SNAWJCMRSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide (CID 134583667) is (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide is CC(C)(C)NC(=O)/C=C/CN1CCC(C#N)C1.
What is the InChIKey of (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide?
The InChIKey is MTNHDPRFQMOMKM-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,3)15-12(17)5-4-7-16-8-6-11(9-14)10-16/h4-5,11H,6-8,10H2,1-3H3,(H,15,17)/b5-4+.
What are the key properties of (E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide?
(E)-N-tert-butyl-4-(3-cyanopyrrolidin-1-yl)but-2-enamide has a molecular weight of 235.33 g/mol, XLogP of 1.30, 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-(3-cyanopyrrolidin-1-yl)but-2-enamide is sourced from PubChem (CID 134583667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).