(E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one

C13H22N2O — CID 63259333

IUPAC(E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C13H22N2O/c1-2-4-13(16)15-9-6-11(7-10-15)12-5-3-8-14-12/h2,4,11-12,14H,3,5-10H2,1H3/b4-2+
InChIKeyHBXRELKYASUQPQ-DUXPYHPUSA-N
MW222.33 g/mol
LogP1.55
Rot. Bonds2

About (E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one

(E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one (PubChem CID 63259333) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one
PubChem CID63259333
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C13H22N2O/c1-2-4-13(16)15-9-6-11(7-10-15)12-5-3-8-14-12/h2,4,11-12,14H,3,5-10H2,1H3/b4-2+
InChIKeyHBXRELKYASUQPQ-DUXPYHPUSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.55
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)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one (CID 63259333) is (E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one is C/C=C/C(=O)N1CCC(C2CCCN2)CC1.
What is the InChIKey of (E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is HBXRELKYASUQPQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-4-13(16)15-9-6-11(7-10-15)12-5-3-8-14-12/h2,4,11-12,14H,3,5-10H2,1H3/b4-2+.
What are the key properties of (E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one?
(E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 63259333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).