methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C19H23FN2O5 — CID 133123382

IUPACmethyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(CC(C)C)N[C@@H](c2cc(F)ccc2O)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C19H23FN2O5/c1-9(2)8-19(18(26)27-4)14-13(16(24)22(3)17(14)25)15(21-19)11-7-10(20)5-6-12(11)23/h5-7,9,13-15,21,23H,8H2,1-4H3/t13-,14-,15-,19-/m0/s1
InChIKeyZJCVKTOAFTUGJE-XLPNERPQSA-N
MW378.40 g/mol
LogP1.36
Rot. Bonds4

About methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 133123382) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID133123382
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Namemethyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(CC(C)C)N[C@@H](c2cc(F)ccc2O)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C19H23FN2O5/c1-9(2)8-19(18(26)27-4)14-13(16(24)22(3)17(14)25)15(21-19)11-7-10(20)5-6-12(11)23/h5-7,9,13-15,21,23H,8H2,1-4H3/t13-,14-,15-,19-/m0/s1
InChIKeyZJCVKTOAFTUGJE-XLPNERPQSA-N
XLogP1.36
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 133123382) is methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@]1(CC(C)C)N[C@@H](c2cc(F)ccc2O)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is ZJCVKTOAFTUGJE-XLPNERPQSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-9(2)8-19(18(26)27-4)14-13(16(24)22(3)17(14)25)15(21-19)11-7-10(20)5-6-12(11)23/h5-7,9,13-15,21,23H,8H2,1-4H3/t13-,14-,15-,19-/m0/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,6aS)-1-(5-fluoro-2-hydroxyphenyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 133123382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).