2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C34H43N5O5 — CID 89167068

About 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 89167068) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• PubChem CID: 89167068
• Molecular Formula: C34H43N5O5
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.33
• IUPAC Name: 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• SMILES: C=CCN(C(=O)OCc1ccc2nonc2c1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(CO)c2ccccc2)CC1
• InChI: InChI=1S/C34H43N5O5/c1-2-16-39(33(42)43-22-25-12-13-30-31(19-25)36-44-35-30)29-14-17-37(18-15-29)20-28-21-38(32(41)26-8-6-7-9-26)23-34(28,24-40)27-10-4-3-5-11-27/h2-5,10-13,19,26,28-29,40H,1,6-9,14-18,20-24H2/t28-,34-/m0/s1
• InChIKey: HUYDBCPGMBHCLH-GVYVVWIYSA-N
• XLogP: 4.39
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The IUPAC name of 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 89167068) is 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

What is the SMILES notation for 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The canonical SMILES for 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc2nonc2c1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(CO)c2ccccc2)CC1.

What is the InChIKey of 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The InChIKey is HUYDBCPGMBHCLH-GVYVVWIYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-2-16-39(33(42)43-22-25-12-13-30-31(19-25)36-44-35-30)29-14-17-37(18-15-29)20-28-21-38(32(41)26-8-6-7-9-26)23-34(28,24-40)27-10-4-3-5-11-27/h2-5,10-13,19,26,28-29,40H,1,6-9,14-18,20-24H2/t28-,34-/m0/s1.

What are the key properties of 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 601.75 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 89167068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).