(3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one

C15H19NO — CID 44585331

IUPAC(3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one
SMILESCC(C)/C=C1\CC(c2ccccc2)N(C)C1=O
InChIInChI=1S/C15H19NO/c1-11(2)9-13-10-14(16(3)15(13)17)12-7-5-4-6-8-12/h4-9,11,14H,10H2,1-3H3/b13-9+
InChIKeyNBIXEUOXGKLBFX-UKTHLTGXSA-N
MW229.32 g/mol
LogP3.17
Rot. Bonds2

About (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one

(3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one (PubChem CID 44585331) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one
PubChem CID44585331
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one
SMILESCC(C)/C=C1\CC(c2ccccc2)N(C)C1=O
InChIInChI=1S/C15H19NO/c1-11(2)9-13-10-14(16(3)15(13)17)12-7-5-4-6-8-12/h4-9,11,14H,10H2,1-3H3/b13-9+
InChIKeyNBIXEUOXGKLBFX-UKTHLTGXSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one?
The IUPAC name of (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one (CID 44585331) is (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one?
The canonical SMILES for (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one is CC(C)/C=C1\CC(c2ccccc2)N(C)C1=O.
What is the InChIKey of (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one?
The InChIKey is NBIXEUOXGKLBFX-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H19NO/c1-11(2)9-13-10-14(16(3)15(13)17)12-7-5-4-6-8-12/h4-9,11,14H,10H2,1-3H3/b13-9+.
What are the key properties of (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one?
(3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one has a molecular weight of 229.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-(2-methylpropylidene)-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 44585331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).