ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate

C27H34FNO4 — CID 123631489

About ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate (PubChem CID 123631489) has the molecular formula C27H34FNO4 and a molecular weight of 455.57 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate
• PubChem CID: 123631489
• Molecular Formula: C27H34FNO4
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.25
• IUPAC Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1ccccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(F)cc1
• InChI: InChI=1S/C27H34FNO4/c1-3-32-27(31)15-12-22-7-4-5-9-26(22)20(2)33-19-25(30)18-29-16-6-8-24(29)17-21-10-13-23(28)14-11-21/h4-5,7,9-15,20,24-25,30H,3,6,8,16-19H2,1-2H3/t20-,24+,25-/m1/s1
• InChIKey: YKZLOSQKJJLIDG-DCEDVJGZSA-N
• XLogP: 4.55
• 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	455.57
LogP ≤ 5	4.55
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 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate (CID 123631489) is ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate.

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

The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(F)cc1.

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

The InChIKey is YKZLOSQKJJLIDG-DCEDVJGZSA-N. The full InChI is InChI=1S/C27H34FNO4/c1-3-32-27(31)15-12-22-7-4-5-9-26(22)20(2)33-19-25(30)18-29-16-6-8-24(29)17-21-10-13-23(28)14-11-21/h4-5,7,9-15,20,24-25,30H,3,6,8,16-19H2,1-2H3/t20-,24+,25-/m1/s1.

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

ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate has a molecular weight of 455.57 g/mol, XLogP of 4.55, 11 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-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 123631489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).