benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C33H43N3O4 — CID 16728324

About benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 16728324) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• PubChem CID: 16728324
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• SMILES: C=CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
• InChI: InChI=1S/C33H43N3O4/c1-2-19-36(32(38)40-24-26-11-5-3-6-12-26)30-17-20-34(21-18-30)22-29-23-35(31(37)27-13-9-10-14-27)25-33(29,39)28-15-7-4-8-16-28/h2-8,11-12,15-16,27,29-30,39H,1,9-10,13-14,17-25H2/t29-,33-/m0/s1
• InChIKey: BKDHQICAVDDNCH-ZQAZVOLISA-N
• XLogP: 4.81
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The IUPAC name of benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 16728324) is benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

What is the SMILES notation for benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The canonical SMILES for benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1.

What is the InChIKey of benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The InChIKey is BKDHQICAVDDNCH-ZQAZVOLISA-N. The full InChI is InChI=1S/C33H43N3O4/c1-2-19-36(32(38)40-24-26-11-5-3-6-12-26)30-17-20-34(21-18-30)22-29-23-35(31(37)27-13-9-10-14-27)25-33(29,39)28-15-7-4-8-16-28/h2-8,11-12,15-16,27,29-30,39H,1,9-10,13-14,17-25H2/t29-,33-/m0/s1.

What are the key properties of benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 545.72 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 16728324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).