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

C27H22F2N2O5 — CID 124766102

IUPACmethyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21
InChIInChI=1S/C27H22F2N2O5/c1-36-26(35)27(14-15-9-11-18(32)12-10-15)22-21(23(30-27)16-5-4-6-17(28)13-16)24(33)31(25(22)34)20-8-3-2-7-19(20)29/h2-13,21-23,30,32H,14H2,1H3/t21-,22+,23-,27-/m1/s1
InChIKeySTBASNCJHGGJBO-QSGNWFJVSA-N
MW492.48 g/mol
LogP3.28
Rot. Bonds5

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

methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 124766102) has the molecular formula C27H22F2N2O5 and a molecular weight of 492.48 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID124766102
Molecular FormulaC27H22F2N2O5
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Namemethyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21
InChIInChI=1S/C27H22F2N2O5/c1-36-26(35)27(14-15-9-11-18(32)12-10-15)22-21(23(30-27)16-5-4-6-17(28)13-16)24(33)31(25(22)34)20-8-3-2-7-19(20)29/h2-13,21-23,30,32H,14H2,1H3/t21-,22+,23-,27-/m1/s1
InChIKeySTBASNCJHGGJBO-QSGNWFJVSA-N
XLogP3.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1R,3S,3aR,6aS)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92610551
ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321678
methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766309
methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7399920
ethyl (1R,3S,3aR,6aS)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592767
methyl (1R,3R,3aS,6aR)-3,5-dibenzyl-1-(3-chlorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1487101
ethyl (1S,3R,3aR,6aS)-3-benzyl-5-(2-fluorophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765377
(1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98091373
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
(1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 129419680
methyl (1R,3S,3aS,6aR)-3-benzyl-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1475959
methyl 3-benzyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217316

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124766102) is methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-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)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is STBASNCJHGGJBO-QSGNWFJVSA-N. The full InChI is InChI=1S/C27H22F2N2O5/c1-36-26(35)27(14-15-9-11-18(32)12-10-15)22-21(23(30-27)16-5-4-6-17(28)13-16)24(33)31(25(22)34)20-8-3-2-7-19(20)29/h2-13,21-23,30,32H,14H2,1H3/t21-,22+,23-,27-/m1/s1.
What are the key properties of methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 492.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124766102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).