methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C32H31FN2O6 — CID 15352806

IUPACmethyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H](c2ccc(F)cc2)N1[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C32H31FN2O6/c1-32(2)40-18-23(28(41-32)20-10-6-4-7-11-20)35-26(19-14-16-21(33)17-15-19)24-25(27(35)31(38)39-3)30(37)34(29(24)36)22-12-8-5-9-13-22/h4-17,23-28H,18H2,1-3H3/t23-,24+,25-,26+,27-,28-/m0/s1
InChIKeyYNURUDGRNYMSLT-PJOBXVJWSA-N
MW558.61 g/mol
LogP4.42
Rot. Bonds5

About methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 15352806) has the molecular formula C32H31FN2O6 and a molecular weight of 558.61 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID15352806
Molecular FormulaC32H31FN2O6
Molecular Weight558.61 g/mol
Exact Mass558.22
IUPAC Namemethyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H](c2ccc(F)cc2)N1[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C32H31FN2O6/c1-32(2)40-18-23(28(41-32)20-10-6-4-7-11-20)35-26(19-14-16-21(33)17-15-19)24-25(27(35)31(38)39-3)30(37)34(29(24)36)22-12-8-5-9-13-22/h4-17,23-28H,18H2,1-3H3/t23-,24+,25-,26+,27-,28-/m0/s1
InChIKeyYNURUDGRNYMSLT-PJOBXVJWSA-N
XLogP4.42
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 15352806) is methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H](c2ccc(F)cc2)N1[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is YNURUDGRNYMSLT-PJOBXVJWSA-N. The full InChI is InChI=1S/C32H31FN2O6/c1-32(2)40-18-23(28(41-32)20-10-6-4-7-11-20)35-26(19-14-16-21(33)17-15-19)24-25(27(35)31(38)39-3)30(37)34(29(24)36)22-12-8-5-9-13-22/h4-17,23-28H,18H2,1-3H3/t23-,24+,25-,26+,27-,28-/m0/s1.
What are the key properties of methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6aR)-2-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-(4-fluorophenyl)-4,6-dioxo-5-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 15352806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).