ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate

C28H36ClF2NO4 — CID 58581133

About ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate (PubChem CID 58581133) has the molecular formula C28H36ClF2NO4 and a molecular weight of 524.05 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate
• PubChem CID: 58581133
• Molecular Formula: C28H36ClF2NO4
• Molecular Weight: 524.05 g/mol
• Exact Mass: 523.23
• IUPAC Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate
• SMILES: CCOC(=O)CCc1cc(C)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C28H36ClF2NO4/c1-4-35-28(34)10-8-21-12-18(2)26(30)15-24(21)19(3)36-17-23(33)16-32-11-5-6-22(32)13-20-7-9-25(29)27(31)14-20/h7,9,12,14-15,19,22-23,33H,4-6,8,10-11,13,16-17H2,1-3H3/t19-,22+,23-/m1/s1
• InChIKey: JISSGDOVXROQDT-WTIAFYNJSA-N
• XLogP: 5.57
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.05
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate (CID 58581133) is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate is CCOC(=O)CCc1cc(C)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)c(F)c1.

What is the InChIKey of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate?

The InChIKey is JISSGDOVXROQDT-WTIAFYNJSA-N. The full InChI is InChI=1S/C28H36ClF2NO4/c1-4-35-28(34)10-8-21-12-18(2)26(30)15-24(21)19(3)36-17-23(33)16-32-11-5-6-22(32)13-20-7-9-25(29)27(31)14-20/h7,9,12,14-15,19,22-23,33H,4-6,8,10-11,13,16-17H2,1-3H3/t19-,22+,23-/m1/s1.

What are the key properties of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate?

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate has a molecular weight of 524.05 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate is sourced from PubChem (CID 58581133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).