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

C20H28N2O4 — CID 134920004

IUPAC5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)N2CCN(Cc3ccccc3)C12
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)16-12-15(18(23)25-4)17-21(10-11-22(16)17)13-14-8-6-5-7-9-14/h5-9,15-17H,10-13H2,1-4H3
InChIKeyDMVSLTFRYZYYDF-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.03
Rot. Bonds4

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

5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 134920004) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID134920004
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)N2CCN(Cc3ccccc3)C12
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)16-12-15(18(23)25-4)17-21(10-11-22(16)17)13-14-8-6-5-7-9-14/h5-9,15-17H,10-13H2,1-4H3
InChIKeyDMVSLTFRYZYYDF-UHFFFAOYSA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
tert-butyl (5S,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636909
tert-butyl (5R,8S)-7-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 21636910
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-tert-butyl 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-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (CID 134920004) is 5-O-tert-butyl 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-tert-butyl 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-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is COC(=O)C1CC(C(=O)OC(C)(C)C)N2CCN(Cc3ccccc3)C12.
What is the InChIKey of 5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is DMVSLTFRYZYYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)16-12-15(18(23)25-4)17-21(10-11-22(16)17)13-14-8-6-5-7-9-14/h5-9,15-17H,10-13H2,1-4H3.
What are the key properties of 5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 134920004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).