(5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one

C25H33NO — CID 10666429

IUPAC(5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C25H33NO/c1-24(2,3)19-11-7-17(8-12-19)23(21-15-16-22(27)26-21)18-9-13-20(14-10-18)25(4,5)6/h7-14,21,23H,15-16H2,1-6H3,(H,26,27)/t21-/m0/s1
InChIKeyJNBAWSRQQDYYBW-NRFANRHFSA-N
MW363.55 g/mol
LogP5.69
Rot. Bonds3

About (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one

(5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one (PubChem CID 10666429) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one
PubChem CID10666429
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name(5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C25H33NO/c1-24(2,3)19-11-7-17(8-12-19)23(21-15-16-22(27)26-21)18-9-13-20(14-10-18)25(4,5)6/h7-14,21,23H,15-16H2,1-6H3,(H,26,27)/t21-/m0/s1
InChIKeyJNBAWSRQQDYYBW-NRFANRHFSA-N
XLogP5.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one (CID 10666429) is (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one is CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)[C@@H]2CCC(=O)N2)cc1.
What is the InChIKey of (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is JNBAWSRQQDYYBW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33NO/c1-24(2,3)19-11-7-17(8-12-19)23(21-15-16-22(27)26-21)18-9-13-20(14-10-18)25(4,5)6/h7-14,21,23H,15-16H2,1-6H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one?
(5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 363.55 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 10666429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).