4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one

C15H17NO — CID 168501597

IUPAC4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCCc2ccccc2)C1
InChIInChI=1S/C15H17NO/c1-2-13-11-15(17)16(12-13)10-6-9-14-7-4-3-5-8-14/h1,3-5,7-8,13H,6,9-12H2
InChIKeyQIIGUMBNHXWMRI-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.10
Rot. Bonds4

About 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one

4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one (PubChem CID 168501597) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one
PubChem CID168501597
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCCc2ccccc2)C1
InChIInChI=1S/C15H17NO/c1-2-13-11-15(17)16(12-13)10-6-9-14-7-4-3-5-8-14/h1,3-5,7-8,13H,6,9-12H2
InChIKeyQIIGUMBNHXWMRI-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
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 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one (CID 168501597) is 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one is C#CC1CC(=O)N(CCCc2ccccc2)C1.
What is the InChIKey of 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one?
The InChIKey is QIIGUMBNHXWMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-2-13-11-15(17)16(12-13)10-6-9-14-7-4-3-5-8-14/h1,3-5,7-8,13H,6,9-12H2.
What are the key properties of 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one?
4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one has a molecular weight of 227.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(3-phenylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 168501597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).