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

C13H20FN3O — CID 134583675

IUPAC(E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CC(F)CC1C#N
InChIInChI=1S/C13H20FN3O/c1-13(2,3)16-12(18)5-4-6-17-9-10(14)7-11(17)8-15/h4-5,10-11H,6-7,9H2,1-3H3,(H,16,18)/b5-4+
InChIKeyWKECTOMAGXBJKU-SNAWJCMRSA-N
MW253.32 g/mol
LogP1.39
Rot. Bonds3

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

(E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide (PubChem CID 134583675) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide
PubChem CID134583675
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name(E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CC(F)CC1C#N
InChIInChI=1S/C13H20FN3O/c1-13(2,3)16-12(18)5-4-6-17-9-10(14)7-11(17)8-15/h4-5,10-11H,6-7,9H2,1-3H3,(H,16,18)/b5-4+
InChIKeyWKECTOMAGXBJKU-SNAWJCMRSA-N
XLogP1.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.39
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-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide (CID 134583675) is (E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide is CC(C)(C)NC(=O)/C=C/CN1CC(F)CC1C#N.
What is the InChIKey of (E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide?
The InChIKey is WKECTOMAGXBJKU-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-13(2,3)16-12(18)5-4-6-17-9-10(14)7-11(17)8-15/h4-5,10-11H,6-7,9H2,1-3H3,(H,16,18)/b5-4+.
What are the key properties of (E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide?
(E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide has a molecular weight of 253.32 g/mol, XLogP of 1.39, 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-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide is sourced from PubChem (CID 134583675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).