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

C18H21FN2O4 — CID 7400361

IUPACethyl (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
SMILESCCOC(=O)[C@@]1(CC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H21FN2O4/c1-4-18(17(24)25-5-2)13-12(15(22)21(3)16(13)23)14(20-18)10-8-6-7-9-11(10)19/h6-9,12-14,20H,4-5H2,1-3H3/t12-,13+,14-,18-/m0/s1
InChIKeyPEVPQDRTQGOZAM-AHXJXLJNSA-N
MW348.37 g/mol
LogP1.41
Rot. Bonds4

About 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

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 (PubChem CID 7400361) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID7400361
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@]1(CC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H21FN2O4/c1-4-18(17(24)25-5-2)13-12(15(22)21(3)16(13)23)14(20-18)10-8-6-7-9-11(10)19/h6-9,12-14,20H,4-5H2,1-3H3/t12-,13+,14-,18-/m0/s1
InChIKeyPEVPQDRTQGOZAM-AHXJXLJNSA-N
XLogP1.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
ethyl (1S,3S,3aS,6aR)-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100872195
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
ethyl 5-(3-acetylphenyl)-3-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217618
ethyl (1R,3S,3aS,6aS)-3-ethyl-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400346
methyl 3-benzyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217316
ethyl (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891184
methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401369
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400332
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
ethyl (1R,3S,3aS,6aS)-3-[(4-hydroxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]1(CC)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is PEVPQDRTQGOZAM-AHXJXLJNSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-4-18(17(24)25-5-2)13-12(15(22)21(3)16(13)23)14(20-18)10-8-6-7-9-11(10)19/h6-9,12-14,20H,4-5H2,1-3H3/t12-,13+,14-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 348.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7400361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).