ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate

C22H29N3O2 — CID 134431915

IUPACethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate
SMILESCCOC(=O)N1CC2CCN(C3CCC(C#N)(c4ccccc4)CC3)C2C1
InChIInChI=1S/C22H29N3O2/c1-2-27-21(26)24-14-17-10-13-25(20(17)15-24)19-8-11-22(16-23,12-9-19)18-6-4-3-5-7-18/h3-7,17,19-20H,2,8-15H2,1H3
InChIKeyWECDLSTYRXPTLN-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.55
Rot. Bonds3

About ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate

ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate (PubChem CID 134431915) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate
PubChem CID134431915
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nameethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate
SMILESCCOC(=O)N1CC2CCN(C3CCC(C#N)(c4ccccc4)CC3)C2C1
InChIInChI=1S/C22H29N3O2/c1-2-27-21(26)24-14-17-10-13-25(20(17)15-24)19-8-11-22(16-23,12-9-19)18-6-4-3-5-7-18/h3-7,17,19-20H,2,8-15H2,1H3
InChIKeyWECDLSTYRXPTLN-UHFFFAOYSA-N
XLogP3.55
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate 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 ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate (CID 134431915) is ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate is CCOC(=O)N1CC2CCN(C3CCC(C#N)(c4ccccc4)CC3)C2C1.
What is the InChIKey of ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate?
The InChIKey is WECDLSTYRXPTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-2-27-21(26)24-14-17-10-13-25(20(17)15-24)19-8-11-22(16-23,12-9-19)18-6-4-3-5-7-18/h3-7,17,19-20H,2,8-15H2,1H3.
What are the key properties of ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate?
ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyano-4-phenylcyclohexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-5-carboxylate is sourced from PubChem (CID 134431915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).