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

C27H27N3O3 — CID 93015955

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

(2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 93015955) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• PubChem CID: 93015955
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: (2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
• SMILES: CCOc1ccc(NC(=O)N2CCC[C@@H]2c2nc3cc(-c4ccccc4C)ccc3o2)cc1
• InChI: InChI=1S/C27H27N3O3/c1-3-32-21-13-11-20(12-14-21)28-27(31)30-16-6-9-24(30)26-29-23-17-19(10-15-25(23)33-26)22-8-5-4-7-18(22)2/h4-5,7-8,10-15,17,24H,3,6,9,16H2,1-2H3,(H,28,31)/t24-/m1/s1
• InChIKey: QOMBCDUJDNPDNI-XMMPIXPASA-N
• XLogP: 6.57
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide (CID 93015955) is (2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide.

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

The canonical SMILES for (2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is CCOc1ccc(NC(=O)N2CCC[C@@H]2c2nc3cc(-c4ccccc4C)ccc3o2)cc1.

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

The InChIKey is QOMBCDUJDNPDNI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-32-21-13-11-20(12-14-21)28-27(31)30-16-6-9-24(30)26-29-23-17-19(10-15-25(23)33-26)22-8-5-4-7-18(22)2/h4-5,7-8,10-15,17,24H,3,6,9,16H2,1-2H3,(H,28,31)/t24-/m1/s1.

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

(2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-ethoxyphenyl)-2-[5-(2-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 93015955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).