methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C15H20N2O2 — CID 126573947

IUPACmethyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C15H20N2O2/c1-19-15(18)17-10-13-8-16(9-14(13)11-17)7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+
InChIKeyASMQVYULVYRXDD-OKILXGFUSA-N
MW260.34 g/mol
LogP1.82
Rot. Bonds2

About methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 126573947) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID126573947
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C15H20N2O2/c1-19-15(18)17-10-13-8-16(9-14(13)11-17)7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+
InChIKeyASMQVYULVYRXDD-OKILXGFUSA-N
XLogP1.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
CID 164534860
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 22121946
1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 136581394
2-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(2,3-dimethylphenyl)acetamide
CID 172904902
N-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
CID 110133026
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 126573947) is methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is ASMQVYULVYRXDD-OKILXGFUSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-19-15(18)17-10-13-8-16(9-14(13)11-17)7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+.
What are the key properties of methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 126573947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).