methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate

C28H36ClNO5 — CID 143959175

About methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate

methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 143959175) has the molecular formula C28H36ClNO5 and a molecular weight of 502.05 g/mol. Its IUPAC name is methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate
• PubChem CID: 143959175
• Molecular Formula: C28H36ClNO5
• Molecular Weight: 502.05 g/mol
• Exact Mass: 501.23
• IUPAC Name: methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate
• SMILES: CCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](CN4CCC[C@@]4(C)C(=O)OC)O3)ccc2Cl)cc1
• InChI: InChI=1S/C28H36ClNO5/c1-4-34-23-9-6-19(7-10-23)14-21-15-20(8-11-25(21)29)26-17-22(31)16-24(35-26)18-30-13-5-12-28(30,2)27(32)33-3/h6-11,15,22,24,26,31H,4-5,12-14,16-18H2,1-3H3/t22-,24-,26+,28-/m0/s1
• InChIKey: UJNRDXFSUFFGCO-COQUOSRSSA-N
• XLogP: 4.94
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.05
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate (CID 143959175) is methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate is CCOc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](CN4CCC[C@@]4(C)C(=O)OC)O3)ccc2Cl)cc1.

What is the InChIKey of methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate?

The InChIKey is UJNRDXFSUFFGCO-COQUOSRSSA-N. The full InChI is InChI=1S/C28H36ClNO5/c1-4-34-23-9-6-19(7-10-23)14-21-15-20(8-11-25(21)29)26-17-22(31)16-24(35-26)18-30-13-5-12-28(30,2)27(32)33-3/h6-11,15,22,24,26,31H,4-5,12-14,16-18H2,1-3H3/t22-,24-,26+,28-/m0/s1.

What are the key properties of methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate?

methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 502.05 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 143959175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).