3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane

C25H41NO4 — CID 158512441

IUPAC3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane
SMILESCC(C)(C)C1CC(=O)N(CCc2ccccc2)C1=O.CC(C)(C)OCOC(C)(C)C
InChIInChI=1S/C16H21NO2.C9H20O2/c1-16(2,3)13-11-14(18)17(15(13)19)10-9-12-7-5-4-6-8-12;1-8(2,3)10-7-11-9(4,5)6/h4-8,13H,9-11H2,1-3H3;7H2,1-6H3
InChIKeyHLFMHQZLMJXPMV-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.22
Rot. Bonds5

About 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane

3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane (PubChem CID 158512441) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane.

Molecular Properties

Compound Name3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane
PubChem CID158512441
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane
SMILESCC(C)(C)C1CC(=O)N(CCc2ccccc2)C1=O.CC(C)(C)OCOC(C)(C)C
InChIInChI=1S/C16H21NO2.C9H20O2/c1-16(2,3)13-11-14(18)17(15(13)19)10-9-12-7-5-4-6-8-12;1-8(2,3)10-7-11-9(4,5)6/h4-8,13H,9-11H2,1-3H3;7H2,1-6H3
InChIKeyHLFMHQZLMJXPMV-UHFFFAOYSA-N
XLogP5.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane?
The IUPAC name of 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane (CID 158512441) is 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane.
What is the SMILES notation for 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane?
The canonical SMILES for 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane is CC(C)(C)C1CC(=O)N(CCc2ccccc2)C1=O.CC(C)(C)OCOC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane?
The InChIKey is HLFMHQZLMJXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C9H20O2/c1-16(2,3)13-11-14(18)17(15(13)19)10-9-12-7-5-4-6-8-12;1-8(2,3)10-7-11-9(4,5)6/h4-8,13H,9-11H2,1-3H3;7H2,1-6H3.
What are the key properties of 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane?
3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane has a molecular weight of 419.61 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione;2-methyl-2-[(2-methylpropan-2-yl)oxymethoxy]propane is sourced from PubChem (CID 158512441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).