[2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate

C26H33ClFN3O4 — CID 87722493

About [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate

[2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate (PubChem CID 87722493) has the molecular formula C26H33ClFN3O4 and a molecular weight of 506.02 g/mol. Its IUPAC name is [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate.

Molecular Properties

• Compound Name: [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate
• PubChem CID: 87722493
• Molecular Formula: C26H33ClFN3O4
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.21
• IUPAC Name: [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate
• SMILES: CCc1c(F)ccc(OOC(C)=O)c1N1C[C@@H](O)[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C26H33ClFN3O4/c1-3-21-22(28)8-9-25(35-34-17(2)32)26(21)31-15-23(24(33)16-31)29-20-10-12-30(13-11-20)14-18-4-6-19(27)7-5-18/h4-9,20,23-24,29,33H,3,10-16H2,1-2H3/t23-,24-/m1/s1
• InChIKey: HQIGVNMQBBCODM-DNQXCXABSA-N
• XLogP: 3.70
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate?

The IUPAC name of [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate (CID 87722493) is [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate.

What is the SMILES notation for [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate?

The canonical SMILES for [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate is CCc1c(F)ccc(OOC(C)=O)c1N1C[C@@H](O)[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)C1.

What is the InChIKey of [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate?

The InChIKey is HQIGVNMQBBCODM-DNQXCXABSA-N. The full InChI is InChI=1S/C26H33ClFN3O4/c1-3-21-22(28)8-9-25(35-34-17(2)32)26(21)31-15-23(24(33)16-31)29-20-10-12-30(13-11-20)14-18-4-6-19(27)7-5-18/h4-9,20,23-24,29,33H,3,10-16H2,1-2H3/t23-,24-/m1/s1.

What are the key properties of [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate?

[2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate has a molecular weight of 506.02 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate is sourced from PubChem (CID 87722493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).