2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

C30H43BrN2O2 — CID 161194039

About 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 161194039) has the molecular formula C30H43BrN2O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
• PubChem CID: 161194039
• Molecular Formula: C30H43BrN2O2
• Molecular Weight: 543.59 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
• SMILES: Br.[H]/N=C1\[C@@H](Cc2ccccc2)C[C@@H](CCC)N1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H42N2O2.BrH/c1-8-12-23-16-22(15-20-13-10-9-11-14-20)28(31)32(23)19-26(33)21-17-24(29(2,3)4)27(34)25(18-21)30(5,6)7;/h9-11,13-14,17-18,22-23,31,34H,8,12,15-16,19H2,1-7H3;1H/b31-28+;/t22-,23+;/m0./s1
• InChIKey: NDMQYEWWGKAEEU-AOMJGQDUSA-N
• XLogP: 7.46
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?

The IUPAC name of 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 161194039) is 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

What is the SMILES notation for 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?

The canonical SMILES for 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.[H]/N=C1\[C@@H](Cc2ccccc2)C[C@@H](CCC)N1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?

The InChIKey is NDMQYEWWGKAEEU-AOMJGQDUSA-N. The full InChI is InChI=1S/C30H42N2O2.BrH/c1-8-12-23-16-22(15-20-13-10-9-11-14-20)28(31)32(23)19-26(33)21-17-24(29(2,3)4)27(34)25(18-21)30(5,6)7;/h9-11,13-14,17-18,22-23,31,34H,8,12,15-16,19H2,1-7H3;1H/b31-28+;/t22-,23+;/m0./s1.

What are the key properties of 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?

2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 543.59 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-3-benzyl-2-imino-5-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 161194039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).