(E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide

C13H20FN3O — CID 145196944

IUPAC(E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CC(F)CC1CC#N
InChIInChI=1S/C13H20FN3O/c1-10(2)16-13(18)4-3-7-17-9-11(14)8-12(17)5-6-15/h3-4,10-12H,5,7-9H2,1-2H3,(H,16,18)/b4-3+
InChIKeyBPTZNIZVQUSEES-ONEGZZNKSA-N
MW253.32 g/mol
LogP1.39
Rot. Bonds5

About (E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide

(E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide (PubChem CID 145196944) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is (E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide
PubChem CID145196944
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name(E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CC(F)CC1CC#N
InChIInChI=1S/C13H20FN3O/c1-10(2)16-13(18)4-3-7-17-9-11(14)8-12(17)5-6-15/h3-4,10-12H,5,7-9H2,1-2H3,(H,16,18)/b4-3+
InChIKeyBPTZNIZVQUSEES-ONEGZZNKSA-N
XLogP1.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide (CID 145196944) is (E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide is CC(C)NC(=O)/C=C/CN1CC(F)CC1CC#N.
What is the InChIKey of (E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide?
The InChIKey is BPTZNIZVQUSEES-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-10(2)16-13(18)4-3-7-17-9-11(14)8-12(17)5-6-15/h3-4,10-12H,5,7-9H2,1-2H3,(H,16,18)/b4-3+.
What are the key properties of (E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide?
(E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide has a molecular weight of 253.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 145196944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).