(E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one

C12H22N2O — CID 68658510

IUPAC(E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one
SMILESCC[C@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C12H22N2O/c1-4-11-7-5-10-14(11)12(15)8-6-9-13(2)3/h6,8,11H,4-5,7,9-10H2,1-3H3/b8-6+/t11-/m0/s1
InChIKeyFRLJPDWLFYJGPW-IOCXFXADSA-N
MW210.32 g/mol
LogP1.51
Rot. Bonds4

About (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one (PubChem CID 68658510) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one
PubChem CID68658510
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one
SMILESCC[C@H]1CCCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C12H22N2O/c1-4-11-7-5-10-14(11)12(15)8-6-9-13(2)3/h6,8,11H,4-5,7,9-10H2,1-3H3/b8-6+/t11-/m0/s1
InChIKeyFRLJPDWLFYJGPW-IOCXFXADSA-N
XLogP1.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-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)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one (CID 68658510) is (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one is CC[C@H]1CCCN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is FRLJPDWLFYJGPW-IOCXFXADSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-11-7-5-10-14(11)12(15)8-6-9-13(2)3/h6,8,11H,4-5,7,9-10H2,1-3H3/b8-6+/t11-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(2S)-2-ethylpyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 68658510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).