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

C20H27N3O4 — CID 50961496

IUPACmethyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)nc1
InChIInChI=1S/C20H27N3O4/c1-6-12-7-8-13(21-10-12)16-14-15(18(25)23(4)17(14)24)20(22-16,9-11(2)3)19(26)27-5/h7-8,10-11,14-16,22H,6,9H2,1-5H3/t14-,15-,16-,20-/m1/s1
InChIKeyOIBFUOWWUIFJAA-AXHMDWHKSA-N
MW373.45 g/mol
LogP1.48
Rot. Bonds5

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

methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 50961496) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID50961496
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)nc1
InChIInChI=1S/C20H27N3O4/c1-6-12-7-8-13(21-10-12)16-14-15(18(25)23(4)17(14)24)20(22-16,9-11(2)3)19(26)27-5/h7-8,10-11,14-16,22H,6,9H2,1-5H3/t14-,15-,16-,20-/m1/s1
InChIKeyOIBFUOWWUIFJAA-AXHMDWHKSA-N
XLogP1.48
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-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 (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 50961496) is methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)nc1.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is OIBFUOWWUIFJAA-AXHMDWHKSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-12-7-8-13(21-10-12)16-14-15(18(25)23(4)17(14)24)20(22-16,9-11(2)3)19(26)27-5/h7-8,10-11,14-16,22H,6,9H2,1-5H3/t14-,15-,16-,20-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-(5-ethyl-2-pyridinyl)-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 50961496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).