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

C19H17FN2O5 — CID 7401820

IUPACmethyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21
InChIInChI=1S/C19H17FN2O5/c1-19(18(25)26-2)14-13(15(21-19)12-4-3-9-27-12)16(23)22(17(14)24)11-7-5-10(20)6-8-11/h3-9,13-15,21H,1-2H3/t13-,14+,15-,19-/m0/s1
InChIKeyLPIZZOSOIWESIL-YGTYGHESSA-N
MW372.35 g/mol
LogP1.80
Rot. Bonds3

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

methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 7401820) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID7401820
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Namemethyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21
InChIInChI=1S/C19H17FN2O5/c1-19(18(25)26-2)14-13(15(21-19)12-4-3-9-27-12)16(23)22(17(14)24)11-7-5-10(20)6-8-11/h3-9,13-15,21H,1-2H3/t13-,14+,15-,19-/m0/s1
InChIKeyLPIZZOSOIWESIL-YGTYGHESSA-N
XLogP1.80
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Ethyl 1-(furan-2-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217324
Ethyl 1-(furan-2-yl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217361
3-Furan-2-yl-5-methyl-1-(2-methylsulfanyl-ethyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 646910
3-(4-Dimethylamino-phenyl)-5-(4-ethoxy-phenyl)-4,6-dioxo-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 649769
1-Ethyl-3-furan-2-yl-4,6-dioxo-5-p-tolyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 650263
3-Furan-2-yl-5-methyl-1-(2-methylsulfanyl-ethyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 656166
5-(4-ethylphenyl)-3-(furan-2-yl)-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione
CID 664881
5-butyl-3-(2-furyl)-2-(2-methylphenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(3H,5H)-dione
CID 2918622
(1R,2S,6R,7S)-11-(cyclopropylmethyl)-1-methyl-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
CID 23731311
(1R,2S,6R,7S)-1-benzyl-11-(cyclopropylmethyl)-7-(5-methylfuran-2-yl)-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecane-3,5,9,12-tetrone
CID 23731354
Ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217413
5-Benzyl-3-furan-2-yl-2-phenyl-tetrahydro-pyrrolo[3,4-d]isoxazole-4,6-dione
CID 2867438

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 7401820) is methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is LPIZZOSOIWESIL-YGTYGHESSA-N. The full InChI is InChI=1S/C19H17FN2O5/c1-19(18(25)26-2)14-13(15(21-19)12-4-3-9-27-12)16(23)22(17(14)24)11-7-5-10(20)6-8-11/h3-9,13-15,21H,1-2H3/t13-,14+,15-,19-/m0/s1.
What are the key properties of methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 372.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 7401820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).