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

C21H30N2O4 — CID 85358726

IUPAC5-O-tert-butyl 7-O-methyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1(C)CC(C(=O)OC(C)(C)C)N2CCN(Cc3ccccc3)C21
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-17(24)16-13-21(4,19(25)26-5)18-22(11-12-23(16)18)14-15-9-7-6-8-10-15/h6-10,16,18H,11-14H2,1-5H3
InChIKeyGBPYSNYFESKCGH-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.42
Rot. Bonds4

About 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

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 (PubChem CID 85358726) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-methyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID85358726
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name5-O-tert-butyl 7-O-methyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1(C)CC(C(=O)OC(C)(C)C)N2CCN(Cc3ccccc3)C21
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-17(24)16-13-21(4,19(25)26-5)18-22(11-12-23(16)18)14-15-9-7-6-8-10-15/h6-10,16,18H,11-14H2,1-5H3
InChIKeyGBPYSNYFESKCGH-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(C)CC(C(=O)OC(C)(C)C)N2CCN(Cc3ccccc3)C21.
What is the InChIKey of 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?
The InChIKey is GBPYSNYFESKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-20(2,3)27-17(24)16-13-21(4,19(25)26-5)18-22(11-12-23(16)18)14-15-9-7-6-8-10-15/h6-10,16,18H,11-14H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 374.48 g/mol, XLogP of 2.42, 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-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 85358726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).