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

C18H24N2O4 — CID 73192988

IUPACdimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C)(C(=O)OC)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C18H24N2O4/c1-18(17(22)24-3)11-14(15(21)23-2)20-10-9-19(16(18)20)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3
InChIKeyKHJPHAFWAZHEQQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.25
Rot. Bonds4

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

dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 73192988) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID73192988
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namedimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C)(C(=O)OC)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C18H24N2O4/c1-18(17(22)24-3)11-14(15(21)23-2)20-10-9-19(16(18)20)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3
InChIKeyKHJPHAFWAZHEQQ-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

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

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Related Compounds

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
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
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-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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate (CID 73192988) is dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is COC(=O)C1CC(C)(C(=O)OC)C2N(Cc3ccccc3)CCN12.
What is the InChIKey of dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is KHJPHAFWAZHEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(17(22)24-3)11-14(15(21)23-2)20-10-9-19(16(18)20)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3.
What are the key properties of dimethyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
dimethyl 1-benzyl-7-methyl-3,5,6,7a-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-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 73192988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).