ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate

C29H38FNO4 — CID 58580919

About ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate

ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate (PubChem CID 58580919) has the molecular formula C29H38FNO4 and a molecular weight of 483.62 g/mol. Its IUPAC name is ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate
• PubChem CID: 58580919
• Molecular Formula: C29H38FNO4
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.28
• IUPAC Name: ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cccc(C)c1C(C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
• InChI: InChI=1S/C29H38FNO4/c1-5-34-28(33)14-13-24-9-6-8-21(3)29(24)22(4)35-19-26(32)18-31-15-7-10-25(31)16-23-12-11-20(2)27(30)17-23/h6,8-9,11-14,17,22,25-26,32H,5,7,10,15-16,18-19H2,1-4H3/b14-13+/t22?,25-,26+/m0/s1
• InChIKey: CAKPGAVSUZRHJX-IZCRYLQRSA-N
• XLogP: 5.16
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate (CID 58580919) is ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate.

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

The canonical SMILES for ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(C)c1C(C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.

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

The InChIKey is CAKPGAVSUZRHJX-IZCRYLQRSA-N. The full InChI is InChI=1S/C29H38FNO4/c1-5-34-28(33)14-13-24-9-6-8-21(3)29(24)22(4)35-19-26(32)18-31-15-7-10-25(31)16-23-12-11-20(2)27(30)17-23/h6,8-9,11-14,17,22,25-26,32H,5,7,10,15-16,18-19H2,1-4H3/b14-13+/t22?,25-,26+/m0/s1.

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

ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate has a molecular weight of 483.62 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate is sourced from PubChem (CID 58580919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).