ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate

C17H21N3O2 — CID 134920003

IUPACethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCCOC(=O)C1CC(C#N)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C17H21N3O2/c1-2-22-17(21)15-10-14(11-18)16-19(8-9-20(15)16)12-13-6-4-3-5-7-13/h3-7,14-16H,2,8-10,12H2,1H3
InChIKeyCYHCGHHRRYJMDD-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.61
Rot. Bonds4

About ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate

ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate (PubChem CID 134920003) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate
PubChem CID134920003
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCCOC(=O)C1CC(C#N)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C17H21N3O2/c1-2-22-17(21)15-10-14(11-18)16-19(8-9-20(15)16)12-13-6-4-3-5-7-13/h3-7,14-16H,2,8-10,12H2,1H3
InChIKeyCYHCGHHRRYJMDD-UHFFFAOYSA-N
XLogP1.61
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate (CID 134920003) is ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate is CCOC(=O)C1CC(C#N)C2N(Cc3ccccc3)CCN12.
What is the InChIKey of ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate?
The InChIKey is CYHCGHHRRYJMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-22-17(21)15-10-14(11-18)16-19(8-9-20(15)16)12-13-6-4-3-5-7-13/h3-7,14-16H,2,8-10,12H2,1H3.
What are the key properties of ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate?
ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate is sourced from PubChem (CID 134920003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).