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

C16H18N2O4 — CID 134947307

IUPACethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C16H18N2O4/c1-3-22-16(21)13-11-10(14(19)18(2)15(11)20)12(17-13)9-7-5-4-6-8-9/h4-8,10-13,17H,3H2,1-2H3/t10-,11+,12-,13-/m0/s1
InChIKeyCZTHKXMPQMOFJG-RNJOBUHISA-N
MW302.33 g/mol
LogP0.49
Rot. Bonds3

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

ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 134947307) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID134947307
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C16H18N2O4/c1-3-22-16(21)13-11-10(14(19)18(2)15(11)20)12(17-13)9-7-5-4-6-8-9/h4-8,10-13,17H,3H2,1-2H3/t10-,11+,12-,13-/m0/s1
InChIKeyCZTHKXMPQMOFJG-RNJOBUHISA-N
XLogP0.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-(4-Dimethylamino-phenyl)-4,6-dioxo-5-phenyl-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 653350
1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 644581
1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 648847
1-Benzyl-5-ethyl-3-(2-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 649253
1-Ethyl-3-(3-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 653820
1-Benzyl-3-(4-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217311
5-(4-Fluoro-phenyl)-1-methyl-4,6-dioxo-3-o-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217478
5-(4-Fluoro-phenyl)-1-methyl-4,6-dioxo-3-m-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217479
methyl (1S,3R,3aS,6aR)-5-ethyl-3-methyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892276
methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892309
methyl (1S,3R,3aS,6aR)-1-(4-butan-2-ylsulfanylphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892349
methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-fluorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892444

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 134947307) is ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is CZTHKXMPQMOFJG-RNJOBUHISA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-22-16(21)13-11-10(14(19)18(2)15(11)20)12(17-13)9-7-5-4-6-8-9/h4-8,10-13,17H,3H2,1-2H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 134947307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).