2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C22H24ClN3O3 — CID 51688263

About 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 51688263) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
• PubChem CID: 51688263
• Molecular Formula: C22H24ClN3O3
• Molecular Weight: 413.91 g/mol
• Exact Mass: 413.15
• IUPAC Name: 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
• SMILES: Cc1ccc([C@@H](CNC(=O)Cn2c(=O)oc3ccc(Cl)cc32)N2CCCC2)cc1
• InChI: InChI=1S/C22H24ClN3O3/c1-15-4-6-16(7-5-15)19(25-10-2-3-11-25)13-24-21(27)14-26-18-12-17(23)8-9-20(18)29-22(26)28/h4-9,12,19H,2-3,10-11,13-14H2,1H3,(H,24,27)/t19-/m1/s1
• InChIKey: GAECZJSMNIOTLY-LJQANCHMSA-N
• XLogP: 3.51
• TPSA: 67.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.91
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?

The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 51688263) is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?

The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is Cc1ccc([C@@H](CNC(=O)Cn2c(=O)oc3ccc(Cl)cc32)N2CCCC2)cc1.

What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?

The InChIKey is GAECZJSMNIOTLY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15-4-6-16(7-5-15)19(25-10-2-3-11-25)13-24-21(27)14-26-18-12-17(23)8-9-20(18)29-22(26)28/h4-9,12,19H,2-3,10-11,13-14H2,1H3,(H,24,27)/t19-/m1/s1.

What are the key properties of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide?

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 413.91 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 51688263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).