(E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one

C13H23N3O — CID 70888666

IUPAC(E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESNC1CCN(C(=O)/C=C/CN2CCCC2)CC1
InChIInChI=1S/C13H23N3O/c14-12-5-10-16(11-6-12)13(17)4-3-9-15-7-1-2-8-15/h3-4,12H,1-2,5-11,14H2/b4-3+
InChIKeyUUNKENDOMMPWMU-ONEGZZNKSA-N
MW237.35 g/mol
LogP0.59
Rot. Bonds3

About (E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one

(E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 70888666) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID70888666
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one
SMILESNC1CCN(C(=O)/C=C/CN2CCCC2)CC1
InChIInChI=1S/C13H23N3O/c14-12-5-10-16(11-6-12)13(17)4-3-9-15-7-1-2-8-15/h3-4,12H,1-2,5-11,14H2/b4-3+
InChIKeyUUNKENDOMMPWMU-ONEGZZNKSA-N
XLogP0.59
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.59
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)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one (CID 70888666) is (E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one is NC1CCN(C(=O)/C=C/CN2CCCC2)CC1.
What is the InChIKey of (E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is UUNKENDOMMPWMU-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H23N3O/c14-12-5-10-16(11-6-12)13(17)4-3-9-15-7-1-2-8-15/h3-4,12H,1-2,5-11,14H2/b4-3+.
What are the key properties of (E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one?
(E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 237.35 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminopiperidin-1-yl)-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 70888666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).