ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate

C18H23N3O2 — CID 73192992

IUPACethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCCOC(=O)C1CC(C)(C#N)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C18H23N3O2/c1-3-23-16(22)15-11-18(2,13-19)17-20(9-10-21(15)17)12-14-7-5-4-6-8-14/h4-8,15,17H,3,9-12H2,1-2H3
InChIKeyFHMRHHIHUHKLRO-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.00
Rot. Bonds4

About ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate

ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate (PubChem CID 73192992) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
PubChem CID73192992
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCCOC(=O)C1CC(C)(C#N)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C18H23N3O2/c1-3-23-16(22)15-11-18(2,13-19)17-20(9-10-21(15)17)12-14-7-5-4-6-8-14/h4-8,15,17H,3,9-12H2,1-2H3
InChIKeyFHMRHHIHUHKLRO-UHFFFAOYSA-N
XLogP2.00
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate with MolForge

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Related Compounds

dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 73192988
5-O-ethyl 7-O-methyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 73192989
methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
CID 73192991
Ethyl 1-benzyl-7-cyano-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5-carboxylate
CID 73192993
Dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 73192995
tert-butyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
CID 73800508
5-O-tert-butyl 7-O-methyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 85358726
5-O-ethyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134919942
5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134919943
Ethyl 1-benzyl-7-cyano-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate
CID 134920003
5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134920004
ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
CID 134920014

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate (CID 73192992) is ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate is CCOC(=O)C1CC(C)(C#N)C2N(Cc3ccccc3)CCN12.
What is the InChIKey of ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
The InChIKey is FHMRHHIHUHKLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-23-16(22)15-11-18(2,13-19)17-20(9-10-21(15)17)12-14-7-5-4-6-8-14/h4-8,15,17H,3,9-12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.00, 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-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate is sourced from PubChem (CID 73192992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).