(E)-3-amino-1-piperidin-1-ylbut-2-en-1-one

C9H16N2O — CID 98282160

IUPAC(E)-3-amino-1-piperidin-1-ylbut-2-en-1-one
SMILESC/C(N)=C\C(=O)N1CCCCC1
InChIInChI=1S/C9H16N2O/c1-8(10)7-9(12)11-5-3-2-4-6-11/h7H,2-6,10H2,1H3/b8-7+
InChIKeyPPJNIXJQSHAPKB-BQYQJAHWSA-N
MW168.24 g/mol
LogP0.86
Rot. Bonds1

About (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one

(E)-3-amino-1-piperidin-1-ylbut-2-en-1-one (PubChem CID 98282160) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-1-piperidin-1-ylbut-2-en-1-one
PubChem CID98282160
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(E)-3-amino-1-piperidin-1-ylbut-2-en-1-one
SMILESC/C(N)=C\C(=O)N1CCCCC1
InChIInChI=1S/C9H16N2O/c1-8(10)7-9(12)11-5-3-2-4-6-11/h7H,2-6,10H2,1H3/b8-7+
InChIKeyPPJNIXJQSHAPKB-BQYQJAHWSA-N
XLogP0.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one (CID 98282160) is (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one is C/C(N)=C\C(=O)N1CCCCC1.
What is the InChIKey of (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one?
The InChIKey is PPJNIXJQSHAPKB-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(10)7-9(12)11-5-3-2-4-6-11/h7H,2-6,10H2,1H3/b8-7+.
What are the key properties of (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one?
(E)-3-amino-1-piperidin-1-ylbut-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-1-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 98282160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).