benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate

C35H42FN3O6 — CID 68634923

About benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate

benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate (PubChem CID 68634923) has the molecular formula C35H42FN3O6 and a molecular weight of 619.73 g/mol. Its IUPAC name is benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate
• PubChem CID: 68634923
• Molecular Formula: C35H42FN3O6
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.31
• IUPAC Name: benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate
• SMILES: CC(=O)NCCc1ccc(F)cc1OCCOC1CN(C(=O)OCc2ccccc2)CCC1c1ccc(O[C@H]2CCNC2)cc1
• InChI: InChI=1S/C35H42FN3O6/c1-25(40)38-17-13-28-7-10-29(36)21-33(28)42-19-20-43-34-23-39(35(41)44-24-26-5-3-2-4-6-26)18-15-32(34)27-8-11-30(12-9-27)45-31-14-16-37-22-31/h2-12,21,31-32,34,37H,13-20,22-24H2,1H3,(H,38,40)/t31-,32?,34?/m0/s1
• InChIKey: JLNVIELXEQLNLU-IESGLXGPSA-N
• XLogP: 4.84
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate (CID 68634923) is benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate is CC(=O)NCCc1ccc(F)cc1OCCOC1CN(C(=O)OCc2ccccc2)CCC1c1ccc(O[C@H]2CCNC2)cc1.

What is the InChIKey of benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate?

The InChIKey is JLNVIELXEQLNLU-IESGLXGPSA-N. The full InChI is InChI=1S/C35H42FN3O6/c1-25(40)38-17-13-28-7-10-29(36)21-33(28)42-19-20-43-34-23-39(35(41)44-24-26-5-3-2-4-6-26)18-15-32(34)27-8-11-30(12-9-27)45-31-14-16-37-22-31/h2-12,21,31-32,34,37H,13-20,22-24H2,1H3,(H,38,40)/t31-,32?,34?/m0/s1.

What are the key properties of benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate?

benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate has a molecular weight of 619.73 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68634923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).