3-benzyl-5-heptan-3-ylpyrrolidin-2-one

C18H27NO — CID 133106834

IUPAC3-benzyl-5-heptan-3-ylpyrrolidin-2-one
SMILESCCCCC(CC)C1CC(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C18H27NO/c1-3-5-11-15(4-2)17-13-16(18(20)19-17)12-14-9-7-6-8-10-14/h6-10,15-17H,3-5,11-13H2,1-2H3,(H,19,20)
InChIKeyRZYISQDMTCTPAQ-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.95
Rot. Bonds7

About 3-benzyl-5-heptan-3-ylpyrrolidin-2-one

3-benzyl-5-heptan-3-ylpyrrolidin-2-one (PubChem CID 133106834) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-benzyl-5-heptan-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-benzyl-5-heptan-3-ylpyrrolidin-2-one
PubChem CID133106834
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-benzyl-5-heptan-3-ylpyrrolidin-2-one
SMILESCCCCC(CC)C1CC(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C18H27NO/c1-3-5-11-15(4-2)17-13-16(18(20)19-17)12-14-9-7-6-8-10-14/h6-10,15-17H,3-5,11-13H2,1-2H3,(H,19,20)
InChIKeyRZYISQDMTCTPAQ-UHFFFAOYSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-heptan-3-ylpyrrolidin-2-one?
The IUPAC name of 3-benzyl-5-heptan-3-ylpyrrolidin-2-one (CID 133106834) is 3-benzyl-5-heptan-3-ylpyrrolidin-2-one.
What is the SMILES notation for 3-benzyl-5-heptan-3-ylpyrrolidin-2-one?
The canonical SMILES for 3-benzyl-5-heptan-3-ylpyrrolidin-2-one is CCCCC(CC)C1CC(Cc2ccccc2)C(=O)N1.
What is the InChIKey of 3-benzyl-5-heptan-3-ylpyrrolidin-2-one?
The InChIKey is RZYISQDMTCTPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-5-11-15(4-2)17-13-16(18(20)19-17)12-14-9-7-6-8-10-14/h6-10,15-17H,3-5,11-13H2,1-2H3,(H,19,20).
What are the key properties of 3-benzyl-5-heptan-3-ylpyrrolidin-2-one?
3-benzyl-5-heptan-3-ylpyrrolidin-2-one has a molecular weight of 273.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-heptan-3-ylpyrrolidin-2-one is sourced from PubChem (CID 133106834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).