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

C17H21N3O2 — CID 73192991

IUPACmethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCOC(=O)C1CC(C)(C#N)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C17H21N3O2/c1-17(12-18)10-14(15(21)22-2)20-9-8-19(16(17)20)11-13-6-4-3-5-7-13/h3-7,14,16H,8-11H2,1-2H3
InChIKeyPCDZCZROCACXEL-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.61
Rot. Bonds3

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

methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate (PubChem CID 73192991) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
PubChem CID73192991
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namemethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCOC(=O)C1CC(C)(C#N)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C17H21N3O2/c1-17(12-18)10-14(15(21)22-2)20-9-8-19(16(17)20)11-13-6-4-3-5-7-13/h3-7,14,16H,8-11H2,1-2H3
InChIKeyPCDZCZROCACXEL-UHFFFAOYSA-N
XLogP1.61
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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 methyl 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
ethyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
CID 73192992
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-5,7-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
5-O-tert-butyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134920092

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
The IUPAC name of methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate (CID 73192991) is methyl 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 methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate is COC(=O)C1CC(C)(C#N)C2N(Cc3ccccc3)CCN12.
What is the InChIKey of methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
The InChIKey is PCDZCZROCACXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(12-18)10-14(15(21)22-2)20-9-8-19(16(17)20)11-13-6-4-3-5-7-13/h3-7,14,16H,8-11H2,1-2H3.
What are the key properties of methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate?
methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate is sourced from PubChem (CID 73192991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).