dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate

C17H22N2O4 — CID 73192995

IUPACdimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)N2CCN(Cc3ccccc3)C12
InChIInChI=1S/C17H22N2O4/c1-22-16(20)13-10-14(17(21)23-2)19-9-8-18(15(13)19)11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3
InChIKeyNXQNUMJIOUHMPK-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.86
Rot. Bonds4

About dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate

dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 73192995) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID73192995
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namedimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)N2CCN(Cc3ccccc3)C12
InChIInChI=1S/C17H22N2O4/c1-22-16(20)13-10-14(17(21)23-2)19-9-8-18(15(13)19)11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3
InChIKeyNXQNUMJIOUHMPK-UHFFFAOYSA-N
XLogP0.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate with MolForge

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Related Compounds

diethyl (2S)-2-[(3aS,6aR)-2-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]pentanedioate
CID 46888878
1-Tert-butyl 6a-methyl 5-benzyl-octahydropyrrolo(3,4-b)pyrrole-1,6a-dicarboxylate
CID 146675699
ethyl (1S,3S,6S,7R,8R)-5-benzyl-12-oxo-3-phenyl-11-oxa-2,5-diazatricyclo[6.4.0.02,6]dodecane-7-carboxylate
CID 10960783
methyl (5R,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 11012124
methyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 11141207
ethyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636905
ethyl (5R,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636906
dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate
CID 134243832
5-O-tert-butyl 7-O-methyl (3S,5S,7R,7aS)-1-benzyl-7-methyl-3-phenyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 15778327
5-O-tert-butyl 7-O-methyl (3S,5S,7R,7aS)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 15778335
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (CID 73192995) is dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is COC(=O)C1CC(C(=O)OC)N2CCN(Cc3ccccc3)C12.
What is the InChIKey of dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is NXQNUMJIOUHMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-22-16(20)13-10-14(17(21)23-2)19-9-8-18(15(13)19)11-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 73192995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).