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

C21H30N2O4 — CID 134920091

IUPAC5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C)(C(=O)OC(C)(C)C)N2CCN(Cc3ccccc3)C12
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-19(25)21(4)13-16(18(24)26-5)17-22(11-12-23(17)21)14-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3
InChIKeyZKOQOPBRFIZZEM-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.42
Rot. Bonds4

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

5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 134920091) 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-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID134920091
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)C1CC(C)(C(=O)OC(C)(C)C)N2CCN(Cc3ccccc3)C12
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-19(25)21(4)13-16(18(24)26-5)17-22(11-12-23(17)21)14-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3
InChIKeyZKOQOPBRFIZZEM-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

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

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Related Compounds

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
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 10892932
tert-butyl N-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)carbamate
CID 139492500
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 124925235
5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134920260
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate
CID 177454583
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
methyl 1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]pyrrolidine-3-carboxylate
CID 129317518

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate (CID 134920091) is 5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-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-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is COC(=O)C1CC(C)(C(=O)OC(C)(C)C)N2CCN(Cc3ccccc3)C12.
What is the InChIKey of 5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is ZKOQOPBRFIZZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-20(2,3)27-19(25)21(4)13-16(18(24)26-5)17-22(11-12-23(17)21)14-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3.
What are the key properties of 5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-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-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 134920091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).