(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one

C13H22FN3O — CID 162736731

IUPAC(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/CN2CCC(F)C2)CC1
InChIInChI=1S/C13H22FN3O/c1-15-7-9-17(10-8-15)13(18)3-2-5-16-6-4-12(14)11-16/h2-3,12H,4-11H2,1H3/b3-2+
InChIKeyORFWFJYZWVIINC-NSCUHMNNSA-N
MW255.34 g/mol
LogP0.36
Rot. Bonds3

About (E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one

(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 162736731) has the molecular formula C13H22FN3O and a molecular weight of 255.34 g/mol. Its IUPAC name is (E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID162736731
Molecular FormulaC13H22FN3O
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/CN2CCC(F)C2)CC1
InChIInChI=1S/C13H22FN3O/c1-15-7-9-17(10-8-15)13(18)3-2-5-16-6-4-12(14)11-16/h2-3,12H,4-11H2,1H3/b3-2+
InChIKeyORFWFJYZWVIINC-NSCUHMNNSA-N
XLogP0.36
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.36
H-Bond Donors ≤ 50
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-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 162736731) is (E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one is CN1CCN(C(=O)/C=C/CN2CCC(F)C2)CC1.
What is the InChIKey of (E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is ORFWFJYZWVIINC-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H22FN3O/c1-15-7-9-17(10-8-15)13(18)3-2-5-16-6-4-12(14)11-16/h2-3,12H,4-11H2,1H3/b3-2+.
What are the key properties of (E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
(E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 255.34 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoropyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 162736731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).