(4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

C26H33N3O3 — CID 96571184

About (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 96571184) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 96571184
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: CCc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(C(C)(C)C)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C26H33N3O3/c1-5-18-10-12-21(13-11-18)32-17-20(30)16-28-23-9-7-6-8-22(23)27-25(28)19-14-24(31)29(15-19)26(2,3)4/h6-13,19-20,30H,5,14-17H2,1-4H3/t19-,20+/m1/s1
• InChIKey: QLLNINQGQXJNGO-UXHICEINSA-N
• XLogP: 4.15
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 96571184) is (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is CCc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(C(C)(C)C)C3)nc3ccccc32)cc1.

What is the InChIKey of (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is QLLNINQGQXJNGO-UXHICEINSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-5-18-10-12-21(13-11-18)32-17-20(30)16-28-23-9-7-6-8-22(23)27-25(28)19-14-24(31)29(15-19)26(2,3)4/h6-13,19-20,30H,5,14-17H2,1-4H3/t19-,20+/m1/s1.

What are the key properties of (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?

(4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 435.57 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 96571184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).