3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one

C15H17NO — CID 133106822

IUPAC3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one
SMILESCC1CC(CCC#Cc2ccccc2)NC1=O
InChIInChI=1S/C15H17NO/c1-12-11-14(16-15(12)17)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,14H,6,10-11H2,1H3,(H,16,17)
InChIKeyORHPTWVEVYGBDO-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.34
Rot. Bonds2

About 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one

3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one (PubChem CID 133106822) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one
PubChem CID133106822
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one
SMILESCC1CC(CCC#Cc2ccccc2)NC1=O
InChIInChI=1S/C15H17NO/c1-12-11-14(16-15(12)17)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,14H,6,10-11H2,1H3,(H,16,17)
InChIKeyORHPTWVEVYGBDO-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one?
The IUPAC name of 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one (CID 133106822) is 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one.
What is the SMILES notation for 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one?
The canonical SMILES for 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one is CC1CC(CCC#Cc2ccccc2)NC1=O.
What is the InChIKey of 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one?
The InChIKey is ORHPTWVEVYGBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-12-11-14(16-15(12)17)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,14H,6,10-11H2,1H3,(H,16,17).
What are the key properties of 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one?
3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one has a molecular weight of 227.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-phenylbut-3-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 133106822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).