4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one

C18H27NO — CID 114868876

IUPAC4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one
SMILESCC(C)CC1(CC(C)C)CC(=O)NC1c1ccccc1
InChIInChI=1S/C18H27NO/c1-13(2)10-18(11-14(3)4)12-16(20)19-17(18)15-8-6-5-7-9-15/h5-9,13-14,17H,10-12H2,1-4H3,(H,19,20)
InChIKeyHSJGAHLZCUJQAQ-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.33
Rot. Bonds5

About 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one

4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one (PubChem CID 114868876) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one
PubChem CID114868876
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one
SMILESCC(C)CC1(CC(C)C)CC(=O)NC1c1ccccc1
InChIInChI=1S/C18H27NO/c1-13(2)10-18(11-14(3)4)12-16(20)19-17(18)15-8-6-5-7-9-15/h5-9,13-14,17H,10-12H2,1-4H3,(H,19,20)
InChIKeyHSJGAHLZCUJQAQ-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one?
The IUPAC name of 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one (CID 114868876) is 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one.
What is the SMILES notation for 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one?
The canonical SMILES for 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one is CC(C)CC1(CC(C)C)CC(=O)NC1c1ccccc1.
What is the InChIKey of 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one?
The InChIKey is HSJGAHLZCUJQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-13(2)10-18(11-14(3)4)12-16(20)19-17(18)15-8-6-5-7-9-15/h5-9,13-14,17H,10-12H2,1-4H3,(H,19,20).
What are the key properties of 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one?
4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one has a molecular weight of 273.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-methylpropyl)-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 114868876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).