methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C16H18N2O4 — CID 125434634

IUPACmethyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C16H18N2O4/c1-8-6-4-5-7-9(8)12-10-11(13(17-12)16(21)22-3)15(20)18(2)14(10)19/h4-7,10-13,17H,1-3H3/t10-,11+,12-,13+/m0/s1
InChIKeyCGOWJTYBIFYYIV-QNWHQSFQSA-N
MW302.33 g/mol
LogP0.41
Rot. Bonds2

About methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 125434634) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID125434634
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C16H18N2O4/c1-8-6-4-5-7-9(8)12-10-11(13(17-12)16(21)22-3)15(20)18(2)14(10)19/h4-7,10-13,17H,1-3H3/t10-,11+,12-,13+/m0/s1
InChIKeyCGOWJTYBIFYYIV-QNWHQSFQSA-N
XLogP0.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 125434634) is methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@H]1N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is CGOWJTYBIFYYIV-QNWHQSFQSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-8-6-4-5-7-9(8)12-10-11(13(17-12)16(21)22-3)15(20)18(2)14(10)19/h4-7,10-13,17H,1-3H3/t10-,11+,12-,13+/m0/s1.
What are the key properties of methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 125434634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).