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

C28H39ClN2O4 — CID 70043824

IUPACethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
SMILESCCOC(=O)C[C@@H]1C[C@@H](COc2ccc(CCCCN)cc2)N(CCCc2ccccc2)C1=O.Cl
InChIInChI=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
InChIKeyHCGFVDXKZALBLM-DKIIUIKKSA-N
MW503.08 g/mol
LogP4.57
Rot. Bonds14

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 Nameethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
PubChem CID70043824
Molecular FormulaC28H39ClN2O4
Molecular Weight503.08 g/mol
Exact Mass502.26
IUPAC Nameethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
SMILESCCOC(=O)C[C@@H]1C[C@@H](COc2ccc(CCCCN)cc2)N(CCCc2ccccc2)C1=O.Cl
InChIInChI=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
InChIKeyHCGFVDXKZALBLM-DKIIUIKKSA-N
XLogP4.57
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.08
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).