2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid

C30H39F3N2O5 — CID 87653097

About 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid

2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 87653097) has the molecular formula C30H39F3N2O5 and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 87653097
• Molecular Formula: C30H39F3N2O5
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.28
• IUPAC Name: 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C1\C(Cc2ccccc2)CC(CO)N1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H38N2O3.C2HF3O2/c1-27(2,3)22-14-19(15-23(25(22)33)28(4,5)6)24(32)16-30-21(17-31)13-20(26(30)29)12-18-10-8-7-9-11-18;3-2(4,5)1(6)7/h7-11,14-15,20-21,29,31,33H,12-13,16-17H2,1-6H3;(H,6,7)/b29-26+
• InChIKey: XEPTZQUUIAAOCS-XWNIEBHWSA-N
• XLogP: 5.71
• TPSA: 121.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid (CID 87653097) is 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1\C(Cc2ccccc2)CC(CO)N1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is XEPTZQUUIAAOCS-XWNIEBHWSA-N. The full InChI is InChI=1S/C28H38N2O3.C2HF3O2/c1-27(2,3)22-14-19(15-23(25(22)33)28(4,5)6)24(32)16-30-21(17-31)13-20(26(30)29)12-18-10-8-7-9-11-18;3-2(4,5)1(6)7/h7-11,14-15,20-21,29,31,33H,12-13,16-17H2,1-6H3;(H,6,7)/b29-26+;.

What are the key properties of 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid?

2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 564.65 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-5-(hydroxymethyl)-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87653097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).