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

C29H41BrN2O3 — CID 87652135

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide (PubChem CID 87652135) has the molecular formula C29H41BrN2O3 and a molecular weight of 545.56 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide
• PubChem CID: 87652135
• Molecular Formula: C29H41BrN2O3
• Molecular Weight: 545.56 g/mol
• Exact Mass: 544.23
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide
• SMILES: Br.[H]/N=C1/[C@H](c2ccccc2)[C@H](CCOC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H40N2O3.BrH/c1-28(2,3)22-15-21(16-23(26(22)33)29(4,5)6)24(32)18-31-17-20(13-14-34-7)25(27(31)30)19-11-9-8-10-12-19;/h8-12,15-16,20,25,30,33H,13-14,17-18H2,1-7H3;1H/b30-27-;/t20-,25-;/m1./s1
• InChIKey: IIVAESSYGKXROP-LHPQEXGISA-N
• XLogP: 6.48
• TPSA: 73.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
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 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide (CID 87652135) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide.

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

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide is Br.[H]/N=C1/[C@H](c2ccccc2)[C@H](CCOC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

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

The InChIKey is IIVAESSYGKXROP-LHPQEXGISA-N. The full InChI is InChI=1S/C29H40N2O3.BrH/c1-28(2,3)22-15-21(16-23(26(22)33)29(4,5)6)24(32)18-31-17-20(13-14-34-7)25(27(31)30)19-11-9-8-10-12-19;/h8-12,15-16,20,25,30,33H,13-14,17-18H2,1-7H3;1H/b30-27-;/t20-,25-;/m1./s1.

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide has a molecular weight of 545.56 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 87652135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).