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

C27H34N2O4 — CID 15778327

IUPAC5-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
SMILESCOC(=O)[C@]1(C)C[C@@H](C(=O)OC(C)(C)C)N2[C@@H](c3ccccc3)CN(Cc3ccccc3)[C@@H]21
InChIInChI=1S/C27H34N2O4/c1-26(2,3)33-23(30)21-16-27(4,25(31)32-5)24-28(17-19-12-8-6-9-13-19)18-22(29(21)24)20-14-10-7-11-15-20/h6-15,21-22,24H,16-18H2,1-5H3/t21-,22+,24-,27+/m0/s1
InChIKeyYBVVLGDECRQQCF-FVBVUHMPSA-N
MW450.58 g/mol
LogP4.16
Rot. Bonds5

About 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

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 (PubChem CID 15778327) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID15778327
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name5-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
SMILESCOC(=O)[C@]1(C)C[C@@H](C(=O)OC(C)(C)C)N2[C@@H](c3ccccc3)CN(Cc3ccccc3)[C@@H]21
InChIInChI=1S/C27H34N2O4/c1-26(2,3)33-23(30)21-16-27(4,25(31)32-5)24-28(17-19-12-8-6-9-13-19)18-22(29(21)24)20-14-10-7-11-15-20/h6-15,21-22,24H,16-18H2,1-5H3/t21-,22+,24-,27+/m0/s1
InChIKeyYBVVLGDECRQQCF-FVBVUHMPSA-N
XLogP4.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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
(2R,3R,5S,6R,7aS)-6-tert-butyl 2,7a-dimethyl 2-methyl-5-phenyl-3-((E)-styryl)hexahydro-1H-pyrrolizine-2,6,7a-tricarboxylate
CID 70698511
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
Dimethyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 73192995
tert-butyl 1-benzyl-7-cyano-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
CID 73800508
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
5-O-ethyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134919942
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)C[C@@H](C(=O)OC(C)(C)C)N2[C@@H](c3ccccc3)CN(Cc3ccccc3)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is YBVVLGDECRQQCF-FVBVUHMPSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-26(2,3)33-23(30)21-16-27(4,25(31)32-5)24-28(17-19-12-8-6-9-13-19)18-22(29(21)24)20-14-10-7-11-15-20/h6-15,21-22,24H,16-18H2,1-5H3/t21-,22+,24-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.58 g/mol, XLogP of 4.16, 5 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 (3S,5S,7R,7aS)-1-benzyl-7-methyl-3-phenyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 15778327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).