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

C18H24N2O4 — CID 10664319

IUPACdimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-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)N2CCN(Cc3ccccc3)[C@H]12
InChIInChI=1S/C18H24N2O4/c1-12-14(17(21)23-2)16-19(11-13-7-5-4-6-8-13)9-10-20(16)15(12)18(22)24-3/h4-8,12,14-16H,9-11H2,1-3H3/t12-,14-,15+,16+/m1/s1
InChIKeyYQFYKLJAVIIFIL-OJLVUWQFSA-N
MW332.40 g/mol
LogP1.11
Rot. Bonds4

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

dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate (PubChem CID 10664319) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
PubChem CID10664319
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namedimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-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)N2CCN(Cc3ccccc3)[C@H]12
InChIInChI=1S/C18H24N2O4/c1-12-14(17(21)23-2)16-19(11-13-7-5-4-6-8-13)9-10-20(16)15(12)18(22)24-3/h4-8,12,14-16H,9-11H2,1-3H3/t12-,14-,15+,16+/m1/s1
InChIKeyYQFYKLJAVIIFIL-OJLVUWQFSA-N
XLogP1.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
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 (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
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 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
dimethyl (5R,7S,7aR)-1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 10892932
methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
CID 132570943

Frequently Asked Questions

What is the IUPAC name of dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The IUPAC name of 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) is dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate.
What is the SMILES notation for dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The canonical SMILES for dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-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)N2CCN(Cc3ccccc3)[C@H]12.
What is the InChIKey of dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
The InChIKey is YQFYKLJAVIIFIL-OJLVUWQFSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12-14(17(21)23-2)16-19(11-13-7-5-4-6-8-13)9-10-20(16)15(12)18(22)24-3/h4-8,12,14-16H,9-11H2,1-3H3/t12-,14-,15+,16+/m1/s1.
What are the key properties of dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate?
dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5S,6R,7R,7aS)-1-benzyl-6-methyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate is sourced from PubChem (CID 10664319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).