[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride

C25H42ClNO2 — CID 162647907

IUPAC[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride
SMILESCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2COC(C)=O)cc1.Cl
InChIInChI=1S/C25H41NO2.ClH/c1-3-4-5-6-7-8-9-10-11-13-23-15-17-24(18-16-23)20-26-19-12-14-25(26)21-28-22(2)27;/h15-18,25H,3-14,19-21H2,1-2H3;1H/t25-;/m1./s1
InChIKeyXEJJYYYCTKQEQL-VQIWEWKSSA-N
MW424.07 g/mol
LogP6.71
Rot. Bonds14

About [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride

[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride (PubChem CID 162647907) has the molecular formula C25H42ClNO2 and a molecular weight of 424.07 g/mol. Its IUPAC name is [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride
PubChem CID162647907
Molecular FormulaC25H42ClNO2
Molecular Weight424.07 g/mol
Exact Mass423.29
IUPAC Name[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride
SMILESCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2COC(C)=O)cc1.Cl
InChIInChI=1S/C25H41NO2.ClH/c1-3-4-5-6-7-8-9-10-11-13-23-15-17-24(18-16-23)20-26-19-12-14-25(26)21-28-22(2)27;/h15-18,25H,3-14,19-21H2,1-2H3;1H/t25-;/m1./s1
InChIKeyXEJJYYYCTKQEQL-VQIWEWKSSA-N
XLogP6.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.07
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride?
The IUPAC name of [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride (CID 162647907) is [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride.
What is the SMILES notation for [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride?
The canonical SMILES for [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride is CCCCCCCCCCCc1ccc(CN2CCC[C@@H]2COC(C)=O)cc1.Cl.
What is the InChIKey of [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride?
The InChIKey is XEJJYYYCTKQEQL-VQIWEWKSSA-N. The full InChI is InChI=1S/C25H41NO2.ClH/c1-3-4-5-6-7-8-9-10-11-13-23-15-17-24(18-16-23)20-26-19-12-14-25(26)21-28-22(2)27;/h15-18,25H,3-14,19-21H2,1-2H3;1H/t25-;/m1./s1.
What are the key properties of [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride?
[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride has a molecular weight of 424.07 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride is sourced from PubChem (CID 162647907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).