methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C18H21FN2O4S — CID 11901741

IUPACmethyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C18H21FN2O4S/c1-21-15(22)12-13(16(21)23)18(8-9-26-3,17(24)25-2)20-14(12)10-6-4-5-7-11(10)19/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13+,14-,18-/m1/s1
InChIKeyRDCWXUBMQFQFLJ-KYZVSKTDSA-N
MW380.44 g/mol
LogP1.37
Rot. Bonds5

About methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 11901741) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID11901741
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Namemethyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C18H21FN2O4S/c1-21-15(22)12-13(16(21)23)18(8-9-26-3,17(24)25-2)20-14(12)10-6-4-5-7-11(10)19/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13+,14-,18-/m1/s1
InChIKeyRDCWXUBMQFQFLJ-KYZVSKTDSA-N
XLogP1.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (1S,3R,3aS,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100874971
ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400915
methyl 1-(2-fluorophenyl)-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217496
methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901673
methyl (1R,3S,3aR,6aS)-5-(4-ethoxyphenyl)-1-(2-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100882412
methyl 3-benzyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217316
methyl 1-(3-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217399
methyl (1S,3R,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400982
methyl (1R,3R,3aR,6aS)-1-(4-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901759
methyl (1S,3R,3aR,6aS)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901731
methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7389475
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400361

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 11901741) is methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is RDCWXUBMQFQFLJ-KYZVSKTDSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-21-15(22)12-13(16(21)23)18(8-9-26-3,17(24)25-2)20-14(12)10-6-4-5-7-11(10)19/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13+,14-,18-/m1/s1.
What are the key properties of methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 11901741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).