1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol

C36H56N2O3 — CID 158269849

IUPAC1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol
SMILESCC(C)(C)c1cc(N2CCCC2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(N2CCCC2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H27NO2.C18H29NO/c1-17(2,3)12-10-13(18(4,5)6)16(21)14(11-12)19-9-7-8-15(19)20;1-17(2,3)13-11-14(18(4,5)6)16(20)15(12-13)19-9-7-8-10-19/h10-11,21H,7-9H2,1-6H3;11-12,20H,7-10H2,1-6H3
InChIKeyGIWXTHNXXDJYTD-UHFFFAOYSA-N
MW564.86 g/mol
LogP8.70
Rot. Bonds2

About 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol

1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol (PubChem CID 158269849) has the molecular formula C36H56N2O3 and a molecular weight of 564.86 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol
PubChem CID158269849
Molecular FormulaC36H56N2O3
Molecular Weight564.86 g/mol
Exact Mass564.43
IUPAC Name1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol
SMILESCC(C)(C)c1cc(N2CCCC2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(N2CCCC2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H27NO2.C18H29NO/c1-17(2,3)12-10-13(18(4,5)6)16(21)14(11-12)19-9-7-8-15(19)20;1-17(2,3)13-11-14(18(4,5)6)16(20)15(12-13)19-9-7-8-10-19/h10-11,21H,7-9H2,1-6H3;11-12,20H,7-10H2,1-6H3
InChIKeyGIWXTHNXXDJYTD-UHFFFAOYSA-N
XLogP8.70
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol?
The IUPAC name of 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol (CID 158269849) is 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol?
The canonical SMILES for 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol is CC(C)(C)c1cc(N2CCCC2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(N2CCCC2=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol?
The InChIKey is GIWXTHNXXDJYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C18H29NO/c1-17(2,3)12-10-13(18(4,5)6)16(21)14(11-12)19-9-7-8-15(19)20;1-17(2,3)13-11-14(18(4,5)6)16(20)15(12-13)19-9-7-8-10-19/h10-11,21H,7-9H2,1-6H3;11-12,20H,7-10H2,1-6H3.
What are the key properties of 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol?
1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol has a molecular weight of 564.86 g/mol, XLogP of 8.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-2-hydroxyphenyl)pyrrolidin-2-one;2,4-ditert-butyl-6-pyrrolidin-1-ylphenol is sourced from PubChem (CID 158269849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).