1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol

C38H60N2O3 — CID 161121802

IUPAC1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol
SMILESCC1CCC(=O)N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CC1CCCN1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H29NO2.C19H31NO/c1-12-8-9-16(21)20(12)15-11-13(18(2,3)4)10-14(17(15)22)19(5,6)7;1-13-9-8-10-20(13)16-12-14(18(2,3)4)11-15(17(16)21)19(5,6)7/h10-12,22H,8-9H2,1-7H3;11-13,21H,8-10H2,1-7H3
InChIKeyULAXBWUXQLIUFP-UHFFFAOYSA-N
MW592.91 g/mol
LogP9.48
Rot. Bonds2

About 1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol

1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol (PubChem CID 161121802) has the molecular formula C38H60N2O3 and a molecular weight of 592.91 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol
PubChem CID161121802
Molecular FormulaC38H60N2O3
Molecular Weight592.91 g/mol
Exact Mass592.46
IUPAC Name1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol
SMILESCC1CCC(=O)N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CC1CCCN1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H29NO2.C19H31NO/c1-12-8-9-16(21)20(12)15-11-13(18(2,3)4)10-14(17(15)22)19(5,6)7;1-13-9-8-10-20(13)16-12-14(18(2,3)4)11-15(17(16)21)19(5,6)7/h10-12,22H,8-9H2,1-7H3;11-13,21H,8-10H2,1-7H3
InChIKeyULAXBWUXQLIUFP-UHFFFAOYSA-N
XLogP9.48
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 59.48
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)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol?
The IUPAC name of 1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol (CID 161121802) is 1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol?
The canonical SMILES for 1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol is CC1CCC(=O)N1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CC1CCCN1c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol?
The InChIKey is ULAXBWUXQLIUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2.C19H31NO/c1-12-8-9-16(21)20(12)15-11-13(18(2,3)4)10-14(17(15)22)19(5,6)7;1-13-9-8-10-20(13)16-12-14(18(2,3)4)11-15(17(16)21)19(5,6)7/h10-12,22H,8-9H2,1-7H3;11-13,21H,8-10H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol?
1-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol has a molecular weight of 592.91 g/mol, XLogP of 9.48, 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)-5-methylpyrrolidin-2-one;2,4-ditert-butyl-6-(2-methylpyrrolidin-1-yl)phenol is sourced from PubChem (CID 161121802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).