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

C15H16N2O4 — CID 11984375

IUPACmethyl (1S,3R,3aS,6aR)-5-methyl-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(C)C(=O)[C@@H]21
InChIInChI=1S/C15H16N2O4/c1-17-13(18)9-10(14(17)19)12(15(20)21-2)16-11(9)8-6-4-3-5-7-8/h3-7,9-12,16H,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeySKWRAVHLLXCAKB-WRWGMCAJSA-N
MW288.30 g/mol
LogP0.10
Rot. Bonds2

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

methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 11984375) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-methyl-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-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID11984375
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-methyl-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(C)C(=O)[C@@H]21
InChIInChI=1S/C15H16N2O4/c1-17-13(18)9-10(14(17)19)12(15(20)21-2)16-11(9)8-6-4-3-5-7-8/h3-7,9-12,16H,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeySKWRAVHLLXCAKB-WRWGMCAJSA-N
XLogP0.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-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)-1-[4-(3-chlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892286
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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-methyl-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-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 11984375) is methyl (1S,3R,3aS,6aR)-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 methyl (1S,3R,3aS,6aR)-5-methyl-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-methyl-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(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is SKWRAVHLLXCAKB-WRWGMCAJSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-17-13(18)9-10(14(17)19)12(15(20)21-2)16-11(9)8-6-4-3-5-7-8/h3-7,9-12,16H,1-2H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-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 288.30 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-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 11984375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).