(2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C27H23N3O3 — CID 146475552

About (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 146475552) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 146475552
• Molecular Formula: C27H23N3O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.17
• IUPAC Name: (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc2oc(-c3cccc(-c4ccccc4)c3C#N)nc2cc1CN1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C27H23N3O3/c1-17-13-25-23(14-19(17)16-30-12-6-11-24(30)27(31)32)29-26(33-25)21-10-5-9-20(22(21)15-28)18-7-3-2-4-8-18/h2-5,7-10,13-14,24H,6,11-12,16H2,1H3,(H,31,32)/t24-/m0/s1
• InChIKey: VIAAYZNEAWWFLR-DEOSSOPVSA-N
• XLogP: 5.39
• TPSA: 90.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 146475552) is (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1cc2oc(-c3cccc(-c4ccccc4)c3C#N)nc2cc1CN1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VIAAYZNEAWWFLR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-17-13-25-23(14-19(17)16-30-12-6-11-24(30)27(31)32)29-26(33-25)21-10-5-9-20(22(21)15-28)18-7-3-2-4-8-18/h2-5,7-10,13-14,24H,6,11-12,16H2,1H3,(H,31,32)/t24-/m0/s1.

What are the key properties of (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146475552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).