methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

C31H39F3N2O6 — CID 158804699

About methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158804699) has the molecular formula C31H39F3N2O6 and a molecular weight of 592.66 g/mol. Its IUPAC name is methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 158804699
• Molecular Formula: C31H39F3N2O6
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.28
• IUPAC Name: methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C1\C(Cc2ccccc2)CC(C(=O)OC)N1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H38N2O4.C2HF3O2/c1-28(2,3)21-14-19(15-22(25(21)33)29(4,5)6)24(32)17-31-23(27(34)35-7)16-20(26(31)30)13-18-11-9-8-10-12-18;3-2(4,5)1(6)7/h8-12,14-15,20,23,30,33H,13,16-17H2,1-7H3;(H,6,7)/b30-26+
• InChIKey: ITXUDOZDZUMYJF-REAKUJNMSA-N
• XLogP: 5.89
• TPSA: 127.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 158804699) is methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1\C(Cc2ccccc2)CC(C(=O)OC)N1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is ITXUDOZDZUMYJF-REAKUJNMSA-N. The full InChI is InChI=1S/C29H38N2O4.C2HF3O2/c1-28(2,3)21-14-19(15-22(25(21)33)29(4,5)6)24(32)17-31-23(27(34)35-7)16-20(26(31)30)13-18-11-9-8-10-12-18;3-2(4,5)1(6)7/h8-12,14-15,20,23,30,33H,13,16-17H2,1-7H3;(H,6,7)/b30-26+;.

What are the key properties of methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid?

methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 592.66 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-iminopyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158804699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).