5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate

C27H34N2O4 — CID 11733080

IUPAC5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)[C@@H](C(=O)OC(C)(C)C)N2[C@@H](c3ccccc3)CN(Cc3ccccc3)[C@H]12
InChIInChI=1S/C27H34N2O4/c1-18-22(25(30)32-5)24-28(16-19-12-8-6-9-13-19)17-21(20-14-10-7-11-15-20)29(24)23(18)26(31)33-27(2,3)4/h6-15,18,21-24H,16-17H2,1-5H3/t18-,21-,22-,23+,24+/m1/s1
InChIKeyHYIBJGNPJUBPEZ-KCDSLRJUSA-N
MW450.58 g/mol
LogP4.02
Rot. Bonds5

About 5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate

5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 11733080) 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,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID11733080
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)[C@@H](C(=O)OC(C)(C)C)N2[C@@H](c3ccccc3)CN(Cc3ccccc3)[C@H]12
InChIInChI=1S/C27H34N2O4/c1-18-22(25(30)32-5)24-28(16-19-12-8-6-9-13-19)17-21(20-14-10-7-11-15-20)29(24)23(18)26(31)33-27(2,3)4/h6-15,18,21-24H,16-17H2,1-5H3/t18-,21-,22-,23+,24+/m1/s1
InChIKeyHYIBJGNPJUBPEZ-KCDSLRJUSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
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
methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate
CID 101495169
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
methyl (3R,5R,7R,7aS)-1-benzyl-7-cyano-7-methyl-3-phenyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
CID 50915435
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
tert-butyl N-[(2R,3R,4R)-1-benzyl-2,3-dimethylpiperidin-4-yl]carbamate
CID 124526422

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-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 (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (CID 11733080) is 5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-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 (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-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 (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is COC(=O)[C@@H]1[C@@H](C)[C@@H](C(=O)OC(C)(C)C)N2[C@@H](c3ccccc3)CN(Cc3ccccc3)[C@H]12.
What is the InChIKey of 5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is HYIBJGNPJUBPEZ-KCDSLRJUSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-18-22(25(30)32-5)24-28(16-19-12-8-6-9-13-19)17-21(20-14-10-7-11-15-20)29(24)23(18)26(31)33-27(2,3)4/h6-15,18,21-24H,16-17H2,1-5H3/t18-,21-,22-,23+,24+/m1/s1.
What are the key properties of 5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
5-O-tert-butyl 7-O-methyl (3S,5S,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.02, 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,6R,7R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 11733080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).