ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

C28H39ClN2O4 — CID 70043824

About ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 70043824) has the molecular formula C28H39ClN2O4 and a molecular weight of 503.08 g/mol. Its IUPAC name is ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• PubChem CID: 70043824
• Molecular Formula: C28H39ClN2O4
• Molecular Weight: 503.08 g/mol
• Exact Mass: 502.26
• IUPAC Name: ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• SMILES: CCOC(=O)C[C@@H]1C[C@@H](COc2ccc(CCCCN)cc2)N(CCCc2ccccc2)C1=O.Cl
• InChI: InChI=1S/C28H38N2O4.ClH/c1-2-33-27(31)20-24-19-25(21-34-26-15-13-23(14-16-26)11-6-7-17-29)30(28(24)32)18-8-12-22-9-4-3-5-10-22;/h3-5,9-10,13-16,24-25H,2,6-8,11-12,17-21,29H2,1H3;1H/t24-,25-;/m0./s1
• InChIKey: HCGFVDXKZALBLM-DKIIUIKKSA-N
• XLogP: 4.57
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.08
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The IUPAC name of ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (CID 70043824) is ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is CCOC(=O)C[C@@H]1C[C@@H](COc2ccc(CCCCN)cc2)N(CCCc2ccccc2)C1=O.Cl.

What is the InChIKey of ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The InChIKey is HCGFVDXKZALBLM-DKIIUIKKSA-N. The full InChI is InChI=1S/C28H38N2O4.ClH/c1-2-33-27(31)20-24-19-25(21-34-26-15-13-23(14-16-26)11-6-7-17-29)30(28(24)32)18-8-12-22-9-4-3-5-10-22;/h3-5,9-10,13-16,24-25H,2,6-8,11-12,17-21,29H2,1H3;1H/t24-,25-;/m0./s1.

What are the key properties of ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 503.08 g/mol, XLogP of 4.57, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 70043824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).