ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate

C24H31NO5 — CID 10597843

About ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate

ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate (PubChem CID 10597843) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 10597843
• Molecular Formula: C24H31NO5
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.22
• IUPAC Name: ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1C[C@H](O)C[C@@H]1CCOc1ccccc1CCc1cccc(OC)c1
• InChI: InChI=1S/C24H31NO5/c1-3-29-24(27)25-17-21(26)16-20(25)13-14-30-23-10-5-4-8-19(23)12-11-18-7-6-9-22(15-18)28-2/h4-10,15,20-21,26H,3,11-14,16-17H2,1-2H3/t20-,21+/m0/s1
• InChIKey: VILSQNKPOVRCGP-LEWJYISDSA-N
• XLogP: 3.84
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate (CID 10597843) is ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate is CCOC(=O)N1C[C@H](O)C[C@@H]1CCOc1ccccc1CCc1cccc(OC)c1.

What is the InChIKey of ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?

The InChIKey is VILSQNKPOVRCGP-LEWJYISDSA-N. The full InChI is InChI=1S/C24H31NO5/c1-3-29-24(27)25-17-21(26)16-20(25)13-14-30-23-10-5-4-8-19(23)12-11-18-7-6-9-22(15-18)28-2/h4-10,15,20-21,26H,3,11-14,16-17H2,1-2H3/t20-,21+/m0/s1.

What are the key properties of ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?

ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10597843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).