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

C16H18N2O4 — CID 134949680

IUPACmethyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](CCc2ccccc2)[C@H]2C(=O)NC(=O)[C@H]21
InChIInChI=1S/C16H18N2O4/c1-22-16(21)13-12-11(14(19)18-15(12)20)10(17-13)8-7-9-5-3-2-4-6-9/h2-6,10-13,17H,7-8H2,1H3,(H,18,19,20)/t10-,11-,12-,13-/m1/s1
InChIKeySSMFUYVGLVBWMG-FDYHWXHSSA-N
MW302.33 g/mol
LogP0.02
Rot. Bonds4

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

methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 134949680) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID134949680
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](CCc2ccccc2)[C@H]2C(=O)NC(=O)[C@H]21
InChIInChI=1S/C16H18N2O4/c1-22-16(21)13-12-11(14(19)18-15(12)20)10(17-13)8-7-9-5-3-2-4-6-9/h2-6,10-13,17H,7-8H2,1H3,(H,18,19,20)/t10-,11-,12-,13-/m1/s1
InChIKeySSMFUYVGLVBWMG-FDYHWXHSSA-N
XLogP0.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-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)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 134949680) is methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@H]1N[C@H](CCc2ccccc2)[C@H]2C(=O)NC(=O)[C@H]21.
What is the InChIKey of methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is SSMFUYVGLVBWMG-FDYHWXHSSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-16(21)13-12-11(14(19)18-15(12)20)10(17-13)8-7-9-5-3-2-4-6-9/h2-6,10-13,17H,7-8H2,1H3,(H,18,19,20)/t10-,11-,12-,13-/m1/s1.
What are the key properties of methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 134949680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).