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

C18H23N3O2 — CID 134920014

IUPACethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(C#N)C2N(Cc3ccccc3)CCN21
InChIInChI=1S/C18H23N3O2/c1-3-23-17(22)18(2)11-15(12-19)16-20(9-10-21(16)18)13-14-7-5-4-6-8-14/h4-8,15-16H,3,9-11,13H2,1-2H3
InChIKeyXAKAQIRUDUSQRS-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.00
Rot. Bonds4

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

ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate (PubChem CID 134920014) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
PubChem CID134920014
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(C#N)C2N(Cc3ccccc3)CCN21
InChIInChI=1S/C18H23N3O2/c1-3-23-17(22)18(2)11-15(12-19)16-20(9-10-21(16)18)13-14-7-5-4-6-8-14/h4-8,15-16H,3,9-11,13H2,1-2H3
InChIKeyXAKAQIRUDUSQRS-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-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[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-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate (CID 134920014) is ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate is CCOC(=O)C1(C)CC(C#N)C2N(Cc3ccccc3)CCN21.
What is the InChIKey of ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
The InChIKey is XAKAQIRUDUSQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-23-17(22)18(2)11-15(12-19)16-20(9-10-21(16)18)13-14-7-5-4-6-8-14/h4-8,15-16H,3,9-11,13H2,1-2H3.
What are the key properties of ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
ethyl 1-benzyl-7-cyano-5-methyl-3,6,7,7a-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-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate is sourced from PubChem (CID 134920014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).