[4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate

C32H38N2O5 — CID 57258963

About [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate

[4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 57258963) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

• Compound Name: [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate
• PubChem CID: 57258963
• Molecular Formula: C32H38N2O5
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.28
• IUPAC Name: [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate
• SMILES: C[C@@H]([C@H](O)c1ccc(OC(=O)c2ccc(CN3CCOCC3)cc2)cc1)N1CCC(O)(c2ccccc2)CC1
• InChI: InChI=1S/C32H38N2O5/c1-24(34-17-15-32(37,16-18-34)28-5-3-2-4-6-28)30(35)26-11-13-29(14-12-26)39-31(36)27-9-7-25(8-10-27)23-33-19-21-38-22-20-33/h2-14,24,30,35,37H,15-23H2,1H3/t24-,30-/m0/s1
• InChIKey: DBHRHUYQDLLURH-NGQVCNFZSA-N
• XLogP: 4.14
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate?

The IUPAC name of [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate (CID 57258963) is [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate.

What is the SMILES notation for [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate?

The canonical SMILES for [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate is C[C@@H]([C@H](O)c1ccc(OC(=O)c2ccc(CN3CCOCC3)cc2)cc1)N1CCC(O)(c2ccccc2)CC1.

What is the InChIKey of [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate?

The InChIKey is DBHRHUYQDLLURH-NGQVCNFZSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-24(34-17-15-32(37,16-18-34)28-5-3-2-4-6-28)30(35)26-11-13-29(14-12-26)39-31(36)27-9-7-25(8-10-27)23-33-19-21-38-22-20-33/h2-14,24,30,35,37H,15-23H2,1H3/t24-,30-/m0/s1.

What are the key properties of [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate?

[4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 530.67 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R,2S)-1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 57258963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).