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

C20H26N2O5 — CID 7400574

IUPACethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C20H26N2O5/c1-4-6-11-20(19(26)27-5-2)15-14(17(24)22(3)18(15)25)16(21-20)12-7-9-13(23)10-8-12/h7-10,14-16,21,23H,4-6,11H2,1-3H3/t14-,15-,16-,20+/m0/s1
InChIKeyKNQLHHBPRIXNKV-ZKNHNOBHSA-N
MW374.44 g/mol
LogP1.76
Rot. Bonds6

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

ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 7400574) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID7400574
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nameethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C20H26N2O5/c1-4-6-11-20(19(26)27-5-2)15-14(17(24)22(3)18(15)25)16(21-20)12-7-9-13(23)10-8-12/h7-10,14-16,21,23H,4-6,11H2,1-3H3/t14-,15-,16-,20+/m0/s1
InChIKeyKNQLHHBPRIXNKV-ZKNHNOBHSA-N
XLogP1.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (1S,3S,3aS,6aR)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911592
ethyl (1S,3S,3aR,6aR)-3-(hydroxymethyl)-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765891
ethyl 1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217357
methyl 3-ethyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217343
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
ethyl 1-(4-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217389
methyl (1S,3S,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320415
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,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
ethyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400144
methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766162
methyl (1S,3S,3aS,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321513

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 7400574) is ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is KNQLHHBPRIXNKV-ZKNHNOBHSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-4-6-11-20(19(26)27-5-2)15-14(17(24)22(3)18(15)25)16(21-20)12-7-9-13(23)10-8-12/h7-10,14-16,21,23H,4-6,11H2,1-3H3/t14-,15-,16-,20+/m0/s1.
What are the key properties of ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,3aR,6aS)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 7400574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).