2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C30H41BrN2O3 — CID 173486264

About 2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 173486264) has the molecular formula C30H41BrN2O3 and a molecular weight of 557.57 g/mol. Its IUPAC name is 2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• PubChem CID: 173486264
• Molecular Formula: C30H41BrN2O3
• Molecular Weight: 557.57 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• SMILES: CCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C30H41BrN2O3/c1-9-12-19-17-33(28(32-31)26(19)21-13-10-11-14-25(21)36-8)18-24(34)20-15-22(29(2,3)4)27(35)23(16-20)30(5,6)7/h10-11,13-16,19,26,35H,9,12,17-18H2,1-8H3/t19-,26-/m0/s1
• InChIKey: BNBCWXFUMUZFTM-SIBVEZHUSA-N
• XLogP: 7.40
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 173486264) is 2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

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

The canonical SMILES for 2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CCC[C@H]1CN(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccccc1OC.

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

The InChIKey is BNBCWXFUMUZFTM-SIBVEZHUSA-N. The full InChI is InChI=1S/C30H41BrN2O3/c1-9-12-19-17-33(28(32-31)26(19)21-13-10-11-14-25(21)36-8)18-24(34)20-15-22(29(2,3)4)27(35)23(16-20)30(5,6)7/h10-11,13-16,19,26,35H,9,12,17-18H2,1-8H3/t19-,26-/m0/s1.

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

2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 557.57 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-2-bromoimino-3-(2-methoxyphenyl)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 173486264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).