(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide

C11H19FN2O — CID 162375531

IUPAC(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CCC(F)C1
InChIInChI=1S/C11H19FN2O/c1-9(2)13-11(15)4-3-6-14-7-5-10(12)8-14/h3-4,9-10H,5-8H2,1-2H3,(H,13,15)/b4-3+
InChIKeyWMAIKEGKFLKWCK-ONEGZZNKSA-N
MW214.28 g/mol
LogP1.11
Rot. Bonds4

About (E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide

(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide (PubChem CID 162375531) has the molecular formula C11H19FN2O and a molecular weight of 214.28 g/mol. Its IUPAC name is (E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
PubChem CID162375531
Molecular FormulaC11H19FN2O
Molecular Weight214.28 g/mol
Exact Mass214.15
IUPAC Name(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CCC(F)C1
InChIInChI=1S/C11H19FN2O/c1-9(2)13-11(15)4-3-6-14-7-5-10(12)8-14/h3-4,9-10H,5-8H2,1-2H3,(H,13,15)/b4-3+
InChIKeyWMAIKEGKFLKWCK-ONEGZZNKSA-N
XLogP1.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide (CID 162375531) is (E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide is CC(C)NC(=O)/C=C/CN1CCC(F)C1.
What is the InChIKey of (E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide?
The InChIKey is WMAIKEGKFLKWCK-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H19FN2O/c1-9(2)13-11(15)4-3-6-14-7-5-10(12)8-14/h3-4,9-10H,5-8H2,1-2H3,(H,13,15)/b4-3+.
What are the key properties of (E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide?
(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide has a molecular weight of 214.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 162375531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).