4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile

C20H25N3O2 — CID 97459036

IUPAC4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)cc1
InChIInChI=1S/C20H25N3O2/c21-13-15-1-3-17(4-2-15)20(24)23-10-6-18-19(23)5-9-22(18)14-16-7-11-25-12-8-16/h1-4,16,18-19H,5-12,14H2/t18-,19+/m0/s1
InChIKeyXKXDFPPDFLJARQ-RBUKOAKNSA-N
MW339.44 g/mol
LogP2.27
Rot. Bonds3

About 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile

4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile (PubChem CID 97459036) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
PubChem CID97459036
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)cc1
InChIInChI=1S/C20H25N3O2/c21-13-15-1-3-17(4-2-15)20(24)23-10-6-18-19(23)5-9-22(18)14-16-7-11-25-12-8-16/h1-4,16,18-19H,5-12,14H2/t18-,19+/m0/s1
InChIKeyXKXDFPPDFLJARQ-RBUKOAKNSA-N
XLogP2.27
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile 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 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
The IUPAC name of 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile (CID 97459036) is 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)cc1.
What is the InChIKey of 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
The InChIKey is XKXDFPPDFLJARQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H25N3O2/c21-13-15-1-3-17(4-2-15)20(24)23-10-6-18-19(23)5-9-22(18)14-16-7-11-25-12-8-16/h1-4,16,18-19H,5-12,14H2/t18-,19+/m0/s1.
What are the key properties of 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile?
4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile has a molecular weight of 339.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile is sourced from PubChem (CID 97459036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).