methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C20H26N2O5 — CID 133118771

IUPACmethyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(CO)N[C@@H](c2ccc(CC(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C20H26N2O5/c1-11(2)9-12-5-7-13(8-6-12)16-14-15(18(25)22(3)17(14)24)20(10-23,21-16)19(26)27-4/h5-8,11,14-16,21,23H,9-10H2,1-4H3/t14-,15-,16-,20-/m0/s1
InChIKeyIUGMKVOQAZDNAW-ULMVMLMRSA-N
MW374.44 g/mol
LogP0.66
Rot. Bonds5

About methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 133118771) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID133118771
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namemethyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(CO)N[C@@H](c2ccc(CC(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C20H26N2O5/c1-11(2)9-12-5-7-13(8-6-12)16-14-15(18(25)22(3)17(14)24)20(10-23,21-16)19(26)27-4/h5-8,11,14-16,21,23H,9-10H2,1-4H3/t14-,15-,16-,20-/m0/s1
InChIKeyIUGMKVOQAZDNAW-ULMVMLMRSA-N
XLogP0.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 133118771) is methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@]1(CO)N[C@@H](c2ccc(CC(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is IUGMKVOQAZDNAW-ULMVMLMRSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-11(2)9-12-5-7-13(8-6-12)16-14-15(18(25)22(3)17(14)24)20(10-23,21-16)19(26)27-4/h5-8,11,14-16,21,23H,9-10H2,1-4H3/t14-,15-,16-,20-/m0/s1.
What are the key properties of methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-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 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 133118771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).