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

C20H17N3O6 — CID 54769870

IUPACmethyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21
InChIInChI=1S/C20H17N3O6/c1-29-20(26)17-15-14(16(21-17)11-5-3-2-4-6-11)18(24)22(19(15)25)12-7-9-13(10-8-12)23(27)28/h2-10,14-17,21H,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyYPTOUKLTXWMXPG-YYIAUSFCSA-N
MW395.37 g/mol
LogP1.59
Rot. Bonds4

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

methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 54769870) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID54769870
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21
InChIInChI=1S/C20H17N3O6/c1-29-20(26)17-15-14(16(21-17)11-5-3-2-4-6-11)18(24)22(19(15)25)12-7-9-13(10-8-12)23(27)28/h2-10,14-17,21H,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyYPTOUKLTXWMXPG-YYIAUSFCSA-N
XLogP1.59
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 54769870) is methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is YPTOUKLTXWMXPG-YYIAUSFCSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-29-20(26)17-15-14(16(21-17)11-5-3-2-4-6-11)18(24)22(19(15)25)12-7-9-13(10-8-12)23(27)28/h2-10,14-17,21H,1H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-(4-nitrophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 54769870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).