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

C23H25N3O2 — CID 50915435

IUPACmethyl (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
SMILESCOC(=O)[C@H]1C[C@@](C)(C#N)[C@H]2N(Cc3ccccc3)C[C@@H](c3ccccc3)N12
InChIInChI=1S/C23H25N3O2/c1-23(16-24)13-19(21(27)28-2)26-20(18-11-7-4-8-12-18)15-25(22(23)26)14-17-9-5-3-6-10-17/h3-12,19-20,22H,13-15H2,1-2H3/t19-,20+,22+,23+/m1/s1
InChIKeyKPJZNFWIGCDIFP-VAPSRWTKSA-N
MW375.47 g/mol
LogP3.35
Rot. Bonds4

About 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

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 (PubChem CID 50915435) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID50915435
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1C[C@@](C)(C#N)[C@H]2N(Cc3ccccc3)C[C@@H](c3ccccc3)N12
InChIInChI=1S/C23H25N3O2/c1-23(16-24)13-19(21(27)28-2)26-20(18-11-7-4-8-12-18)15-25(22(23)26)14-17-9-5-3-6-10-17/h3-12,19-20,22H,13-15H2,1-2H3/t19-,20+,22+,23+/m1/s1
InChIKeyKPJZNFWIGCDIFP-VAPSRWTKSA-N
XLogP3.35
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
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)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 10892932
5-benzoyl-1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-7-carbonitrile
CID 134920046
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C[C@@](C)(C#N)[C@H]2N(Cc3ccccc3)C[C@@H](c3ccccc3)N12.
What is the InChIKey of 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?
The InChIKey is KPJZNFWIGCDIFP-VAPSRWTKSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-23(16-24)13-19(21(27)28-2)26-20(18-11-7-4-8-12-18)15-25(22(23)26)14-17-9-5-3-6-10-17/h3-12,19-20,22H,13-15H2,1-2H3/t19-,20+,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50915435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).