ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate

C29H38ClF2NO4 — CID 58580772

About ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate (PubChem CID 58580772) has the molecular formula C29H38ClF2NO4 and a molecular weight of 538.08 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate
• PubChem CID: 58580772
• Molecular Formula: C29H38ClF2NO4
• Molecular Weight: 538.08 g/mol
• Exact Mass: 537.25
• IUPAC Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate
• SMILES: CCOC(=O)CCc1c(F)cc(F)cc1[C@@H](CC)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C29H38ClF2NO4/c1-4-28(25-15-21(31)16-27(32)24(25)10-11-29(35)36-5-2)37-18-23(34)17-33-12-6-7-22(33)13-20-9-8-19(3)26(30)14-20/h8-9,14-16,22-23,28,34H,4-7,10-13,17-18H2,1-3H3/t22-,23+,28+/m0/s1
• InChIKey: SRISXBKUJBEVMM-SXDGJLEOSA-N
• XLogP: 5.96
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	5.96
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-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate?

The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate (CID 58580772) is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate?

The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate is CCOC(=O)CCc1c(F)cc(F)cc1[C@@H](CC)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(Cl)c1.

What is the InChIKey of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate?

The InChIKey is SRISXBKUJBEVMM-SXDGJLEOSA-N. The full InChI is InChI=1S/C29H38ClF2NO4/c1-4-28(25-15-21(31)16-27(32)24(25)10-11-29(35)36-5-2)37-18-23(34)17-33-12-6-7-22(33)13-20-9-8-19(3)26(30)14-20/h8-9,14-16,22-23,28,34H,4-7,10-13,17-18H2,1-3H3/t22-,23+,28+/m0/s1.

What are the key properties of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate?

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate has a molecular weight of 538.08 g/mol, XLogP of 5.96, 13 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-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-4,6-difluorophenyl]propanoate is sourced from PubChem (CID 58580772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).