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

C24H25FN2O4 — CID 134955726

IUPACmethyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccccc3C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C24H25FN2O4/c1-24(2,3)14-10-6-8-12-16(14)27-21(28)17-18(22(27)29)20(23(30)31-4)26-19(17)13-9-5-7-11-15(13)25/h5-12,17-20,26H,1-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyPLEHCNKERVOERQ-IYWMVGAKSA-N
MW424.47 g/mol
LogP3.11
Rot. Bonds3

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

methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 134955726) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID134955726
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccccc3C(C)(C)C)C(=O)[C@@H]21
InChIInChI=1S/C24H25FN2O4/c1-24(2,3)14-10-6-8-12-16(14)27-21(28)17-18(22(27)29)20(23(30)31-4)26-19(17)13-9-5-7-11-15(13)25/h5-12,17-20,26H,1-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyPLEHCNKERVOERQ-IYWMVGAKSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.11
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-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 134955726) is methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-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-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3ccccc3C(C)(C)C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is PLEHCNKERVOERQ-IYWMVGAKSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-24(2,3)14-10-6-8-12-16(14)27-21(28)17-18(22(27)29)20(23(30)31-4)26-19(17)13-9-5-7-11-15(13)25/h5-12,17-20,26H,1-4H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 3.11, 3 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-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 134955726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).