(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

C31H29N3O5 — CID 58977773

About (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58977773) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58977773
• Molecular Formula: C31H29N3O5
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.21
• IUPAC Name: (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C(=O)O)cc1
• InChI: InChI=1S/C31H29N3O5/c1-20-26(32-29(38-20)22-7-3-2-4-8-22)15-16-37-24-13-11-21(12-14-24)17-23-18-34(19-25(23)30(35)36)31-33-27-9-5-6-10-28(27)39-31/h2-14,23,25H,15-19H2,1H3,(H,35,36)/t23-,25+/m1/s1
• InChIKey: YUQKIQAUEJSFKI-NOZRDPDXSA-N
• XLogP: 5.79
• TPSA: 101.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 58977773) is (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C(=O)O)cc1.

What is the InChIKey of (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is YUQKIQAUEJSFKI-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-20-26(32-29(38-20)22-7-3-2-4-8-22)15-16-37-24-13-11-21(12-14-24)17-23-18-34(19-25(23)30(35)36)31-33-27-9-5-6-10-28(27)39-31/h2-14,23,25H,15-19H2,1H3,(H,35,36)/t23-,25+/m1/s1.

What are the key properties of (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?

(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 523.59 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58977773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).