5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate

C20H28N2O4 — CID 134919943

IUPAC5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCCOC(=O)C1(C)CC(C)(C(=O)OC)C2N(Cc3ccccc3)CCN21
InChIInChI=1S/C20H28N2O4/c1-5-26-18(24)20(3)14-19(2,17(23)25-4)16-21(11-12-22(16)20)13-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3
InChIKeyMWCJCQCUCVFXLQ-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.04
Rot. Bonds5

About 5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate

5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 134919943) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID134919943
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCCOC(=O)C1(C)CC(C)(C(=O)OC)C2N(Cc3ccccc3)CCN21
InChIInChI=1S/C20H28N2O4/c1-5-26-18(24)20(3)14-19(2,17(23)25-4)16-21(11-12-22(16)20)13-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3
InChIKeyMWCJCQCUCVFXLQ-UHFFFAOYSA-N
XLogP2.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
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
propan-2-yl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636907
propan-2-yl (5R,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636908
ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate
CID 142629079
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
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

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The IUPAC name of 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) is 5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The canonical SMILES for 5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is CCOC(=O)C1(C)CC(C)(C(=O)OC)C2N(Cc3ccccc3)CCN21.
What is the InChIKey of 5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is MWCJCQCUCVFXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-26-18(24)20(3)14-19(2,17(23)25-4)16-21(11-12-22(16)20)13-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3.
What are the key properties of 5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 134919943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).