methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate

C20H15ClN2O4 — CID 102142543

IUPACmethyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1N=C(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C20H15ClN2O4/c1-27-20(26)17-15-14(16(22-17)11-7-9-12(21)10-8-11)18(24)23(19(15)25)13-5-3-2-4-6-13/h2-10,14-15,17H,1H3/t14-,15+,17+/m0/s1
InChIKeyVPYHPQCYVARACL-ZMSDIMECSA-N
MW382.80 g/mol
LogP2.49
Rot. Bonds3

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

methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 102142543) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID102142543
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Namemethyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1N=C(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C20H15ClN2O4/c1-27-20(26)17-15-14(16(22-17)11-7-9-12(21)10-8-11)18(24)23(19(15)25)13-5-3-2-4-6-13/h2-10,14-15,17H,1H3/t14-,15+,17+/m0/s1
InChIKeyVPYHPQCYVARACL-ZMSDIMECSA-N
XLogP2.49
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate (CID 102142543) is methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1N=C(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is VPYHPQCYVARACL-ZMSDIMECSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c1-27-20(26)17-15-14(16(22-17)11-7-9-12(21)10-8-11)18(24)23(19(15)25)13-5-3-2-4-6-13/h2-10,14-15,17H,1H3/t14-,15+,17+/m0/s1.
What are the key properties of methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate?
methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 382.80 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 102142543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).