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

C27H36FNO4 — CID 67423454

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

methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate (PubChem CID 67423454) has the molecular formula C27H36FNO4 and a molecular weight of 457.59 g/mol. Its IUPAC name is methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
• PubChem CID: 67423454
• Molecular Formula: C27H36FNO4
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.26
• IUPAC Name: methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
• SMILES: COC(=O)CCc1ccccc1[C@@H](C)OC[C@@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
• InChI: InChI=1S/C27H36FNO4/c1-19-10-11-21(16-26(19)28)15-23-8-6-14-29(23)17-24(30)18-33-20(2)25-9-5-4-7-22(25)12-13-27(31)32-3/h4-5,7,9-11,16,20,23-24,30H,6,8,12-15,17-18H2,1-3H3/t20-,23+,24+/m1/s1
• InChIKey: FLYOBIOYTDYODV-QDSKXPNFSA-N
• XLogP: 4.39
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate (CID 67423454) is methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate.

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

The canonical SMILES for methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate is COC(=O)CCc1ccccc1[C@@H](C)OC[C@@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.

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

The InChIKey is FLYOBIOYTDYODV-QDSKXPNFSA-N. The full InChI is InChI=1S/C27H36FNO4/c1-19-10-11-21(16-26(19)28)15-23-8-6-14-29(23)17-24(30)18-33-20(2)25-9-5-4-7-22(25)12-13-27(31)32-3/h4-5,7,9-11,16,20,23-24,30H,6,8,12-15,17-18H2,1-3H3/t20-,23+,24+/m1/s1.

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

methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate has a molecular weight of 457.59 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate is sourced from PubChem (CID 67423454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).