2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine

C21H33NO2 — CID 126490475

IUPAC2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine
SMILESC=C(OC(C)(C)C)N1CCCC1COc1ccccc1C(C)(C)C
InChIInChI=1S/C21H33NO2/c1-16(24-21(5,6)7)22-14-10-11-17(22)15-23-19-13-9-8-12-18(19)20(2,3)4/h8-9,12-13,17H,1,10-11,14-15H2,2-7H3
InChIKeyOOUCYZZAIYJZPM-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.11
Rot. Bonds5

About 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine

2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine (PubChem CID 126490475) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine.

Molecular Properties

Compound Name2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine
PubChem CID126490475
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine
SMILESC=C(OC(C)(C)C)N1CCCC1COc1ccccc1C(C)(C)C
InChIInChI=1S/C21H33NO2/c1-16(24-21(5,6)7)22-14-10-11-17(22)15-23-19-13-9-8-12-18(19)20(2,3)4/h8-9,12-13,17H,1,10-11,14-15H2,2-7H3
InChIKeyOOUCYZZAIYJZPM-UHFFFAOYSA-N
XLogP5.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine?
The IUPAC name of 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine (CID 126490475) is 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine.
What is the SMILES notation for 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine?
The canonical SMILES for 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine is C=C(OC(C)(C)C)N1CCCC1COc1ccccc1C(C)(C)C.
What is the InChIKey of 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine?
The InChIKey is OOUCYZZAIYJZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-16(24-21(5,6)7)22-14-10-11-17(22)15-23-19-13-9-8-12-18(19)20(2,3)4/h8-9,12-13,17H,1,10-11,14-15H2,2-7H3.
What are the key properties of 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine?
2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine has a molecular weight of 331.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylphenoxy)methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pyrrolidine is sourced from PubChem (CID 126490475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).