(3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C21H20N2O — CID 146046516

IUPAC(3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(Cc3ccccc3C#Cc3ccccc3)C[C@H]2N1
InChIInChI=1S/C21H20N2O/c24-21-12-19-14-23(15-20(19)22-21)13-18-9-5-4-8-17(18)11-10-16-6-2-1-3-7-16/h1-9,19-20H,12-15H2,(H,22,24)/t19-,20+/m0/s1
InChIKeyZHWSESMPWMTMEV-VQTJNVASSA-N
MW316.40 g/mol
LogP2.41
Rot. Bonds2

About (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 146046516) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID146046516
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name(3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(Cc3ccccc3C#Cc3ccccc3)C[C@H]2N1
InChIInChI=1S/C21H20N2O/c24-21-12-19-14-23(15-20(19)22-21)13-18-9-5-4-8-17(18)11-10-16-6-2-1-3-7-16/h1-9,19-20H,12-15H2,(H,22,24)/t19-,20+/m0/s1
InChIKeyZHWSESMPWMTMEV-VQTJNVASSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 171906519
(3aS,6aS)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 146046516) is (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is O=C1C[C@H]2CN(Cc3ccccc3C#Cc3ccccc3)C[C@H]2N1.
What is the InChIKey of (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is ZHWSESMPWMTMEV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20N2O/c24-21-12-19-14-23(15-20(19)22-21)13-18-9-5-4-8-17(18)11-10-16-6-2-1-3-7-16/h1-9,19-20H,12-15H2,(H,22,24)/t19-,20+/m0/s1.
What are the key properties of (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 316.40 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[[2-(2-phenylethynyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 146046516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).