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

C18H24N2O4 — CID 134920121

IUPACdimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C)(C(=O)OC)N2CCN(Cc3ccccc3)C12
InChIInChI=1S/C18H24N2O4/c1-18(17(22)24-3)11-14(16(21)23-2)15-19(9-10-20(15)18)12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyAKCSBBUEAZTVBZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.25
Rot. Bonds4

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

dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 134920121) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID134920121
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namedimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C)(C(=O)OC)N2CCN(Cc3ccccc3)C12
InChIInChI=1S/C18H24N2O4/c1-18(17(22)24-3)11-14(16(21)23-2)15-19(9-10-20(15)18)12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyAKCSBBUEAZTVBZ-UHFFFAOYSA-N
XLogP1.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate (CID 134920121) is dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is COC(=O)C1CC(C)(C(=O)OC)N2CCN(Cc3ccccc3)C12.
What is the InChIKey of dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is AKCSBBUEAZTVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(17(22)24-3)11-14(16(21)23-2)15-19(9-10-20(15)18)12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 134920121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).