(E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one

C11H18N2O — CID 43595498

IUPAC(E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C11H18N2O/c1-3-4-11(14)13-8(2)5-9-6-12-7-10(9)13/h3-4,8-10,12H,5-7H2,1-2H3/b4-3+
InChIKeyHSTVZYKJFWUPKT-ONEGZZNKSA-N
MW194.28 g/mol
LogP0.77
Rot. Bonds1

About (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one

(E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one (PubChem CID 43595498) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one
PubChem CID43595498
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C11H18N2O/c1-3-4-11(14)13-8(2)5-9-6-12-7-10(9)13/h3-4,8-10,12H,5-7H2,1-2H3/b4-3+
InChIKeyHSTVZYKJFWUPKT-ONEGZZNKSA-N
XLogP0.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one with MolForge

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Related Compounds

(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-pyrrolidin-1-ylmethanone
CID 79161537
azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 79151943
2-adamantyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)methanone
CID 81099765
N-cyclopropyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 62697979
1-adamantyl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)methanone
CID 43595420
2-methylpropyl (2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 99949268
(4-chlorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595523
(2-hydroxyphenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595524
(3,5-difluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595623
(2,6-difluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595615
(4-tert-butylphenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595411
1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3-methylcyclohexyl)ethanone
CID 166250727

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one (CID 43595498) is (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one is C/C=C/C(=O)N1C(C)CC2CNCC21.
What is the InChIKey of (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one?
The InChIKey is HSTVZYKJFWUPKT-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-4-11(14)13-8(2)5-9-6-12-7-10(9)13/h3-4,8-10,12H,5-7H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one?
(E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)but-2-en-1-one is sourced from PubChem (CID 43595498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).