methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate

C27H28N2O4S — CID 101495169

IUPACmethyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H]2N(Cc3ccccc3)C[C@@H](c3ccccc3)N12
InChIInChI=1S/C27H28N2O4S/c1-33-27(30)23-17-25(34(31,32)22-15-9-4-10-16-22)26-28(18-20-11-5-2-6-12-20)19-24(29(23)26)21-13-7-3-8-14-21/h2-16,23-26H,17-19H2,1H3/t23-,24+,25+,26-/m1/s1
InChIKeyXJDGINPQHWEDAC-KEVKATSASA-N
MW476.60 g/mol
LogP3.66
Rot. Bonds6

About methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate

methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate (PubChem CID 101495169) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate
PubChem CID101495169
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Namemethyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H]2N(Cc3ccccc3)C[C@@H](c3ccccc3)N12
InChIInChI=1S/C27H28N2O4S/c1-33-27(30)23-17-25(34(31,32)22-15-9-4-10-16-22)26-28(18-20-11-5-2-6-12-20)19-24(29(23)26)21-13-7-3-8-14-21/h2-16,23-26H,17-19H2,1H3/t23-,24+,25+,26-/m1/s1
InChIKeyXJDGINPQHWEDAC-KEVKATSASA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate with MolForge

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Related Compounds

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
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
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
(3S,4S)-4-(benzenesulfonyl)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 40520713

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate?
The IUPAC name of 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) is methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate.
What is the SMILES notation for methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate?
The canonical SMILES for methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate is COC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H]2N(Cc3ccccc3)C[C@@H](c3ccccc3)N12.
What is the InChIKey of methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate?
The InChIKey is XJDGINPQHWEDAC-KEVKATSASA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-33-27(30)23-17-25(34(31,32)22-15-9-4-10-16-22)26-28(18-20-11-5-2-6-12-20)19-24(29(23)26)21-13-7-3-8-14-21/h2-16,23-26H,17-19H2,1H3/t23-,24+,25+,26-/m1/s1.
What are the key properties of methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate?
methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R,7S,7aR)-7-(benzenesulfonyl)-1-benzyl-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5-carboxylate is sourced from PubChem (CID 101495169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).