(2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

C27H27N3O4 — CID 93015984

About (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide

(2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 93015984) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 93015984
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: CCOc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(OC)cc4)ccc3o2)cc1
• InChI: InChI=1S/C27H27N3O4/c1-3-33-22-13-9-20(10-14-22)28-27(31)30-16-4-5-24(30)26-29-23-17-19(8-15-25(23)34-26)18-6-11-21(32-2)12-7-18/h6-15,17,24H,3-5,16H2,1-2H3,(H,28,31)/t24-/m0/s1
• InChIKey: BZVCMDUZNLWCSA-DEOSSOPVSA-N
• XLogP: 6.27
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 93015984) is (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is CCOc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(OC)cc4)ccc3o2)cc1.

What is the InChIKey of (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

The InChIKey is BZVCMDUZNLWCSA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-33-22-13-9-20(10-14-22)28-27(31)30-16-4-5-24(30)26-29-23-17-19(8-15-25(23)34-26)18-6-11-21(32-2)12-7-18/h6-15,17,24H,3-5,16H2,1-2H3,(H,28,31)/t24-/m0/s1.

What are the key properties of (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide?

(2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 93015984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).