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

C18H24N2O4 — CID 134920260

IUPAC5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OC)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C18H24N2O4/c1-3-24-18(22)15-11-14(17(21)23-2)16-19(9-10-20(15)16)12-13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3
InChIKeyDTTRIKBICJUQGD-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.25
Rot. Bonds5

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

5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 134920260) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID134920260
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OC)C2N(Cc3ccccc3)CCN12
InChIInChI=1S/C18H24N2O4/c1-3-24-18(22)15-11-14(17(21)23-2)16-19(9-10-20(15)16)12-13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3
InChIKeyDTTRIKBICJUQGD-UHFFFAOYSA-N
XLogP1.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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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Related Compounds

diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 10664319
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
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ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
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methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
ethyl (3R,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
CID 10912885
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl 1-(1-benzylpiperidin-4-yl)piperidine-2-carboxylate
CID 2846487
methyl 1-benzylpyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The IUPAC name of 5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (CID 134920260) is 5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The canonical SMILES for 5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is CCOC(=O)C1CC(C(=O)OC)C2N(Cc3ccccc3)CCN12.
What is the InChIKey of 5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is DTTRIKBICJUQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-24-18(22)15-11-14(17(21)23-2)16-19(9-10-20(15)16)12-13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3.
What are the key properties of 5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.25, 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-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 134920260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).