(3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid

C41H42FN3O5 — CID 163432618

About (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 163432618) has the molecular formula C41H42FN3O5 and a molecular weight of 675.80 g/mol. Its IUPAC name is (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 163432618
• Molecular Formula: C41H42FN3O5
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.31
• IUPAC Name: (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](O)C6)ccc5o4)c3C)c2F)c(C)cc1CN1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C41H42FN3O5/c1-25-18-31(23-45-16-14-30(22-45)41(47)48)38(49-3)20-29(25)12-11-28-6-4-9-35(39(28)42)33-7-5-8-34(26(33)2)40-43-36-19-27(10-13-37(36)50-40)21-44-17-15-32(46)24-44/h4-13,18-20,30,32,46H,14-17,21-24H2,1-3H3,(H,47,48)/b12-11+/t30-,32-/m1/s1
• InChIKey: ARUNDNXGECGWHK-FMYHSWKPSA-N
• XLogP: 7.57
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 163432618) is (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](O)C6)ccc5o4)c3C)c2F)c(C)cc1CN1CC[C@@H](C(=O)O)C1.

What is the InChIKey of (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ARUNDNXGECGWHK-FMYHSWKPSA-N. The full InChI is InChI=1S/C41H42FN3O5/c1-25-18-31(23-45-16-14-30(22-45)41(47)48)38(49-3)20-29(25)12-11-28-6-4-9-35(39(28)42)33-7-5-8-34(26(33)2)40-43-36-19-27(10-13-37(36)50-40)21-44-17-15-32(46)24-44/h4-13,18-20,30,32,46H,14-17,21-24H2,1-3H3,(H,47,48)/b12-11+/t30-,32-/m1/s1.

What are the key properties of (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 675.80 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[4-[(E)-2-[2-fluoro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163432618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).