1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one

C15H15NO3 — CID 168502814

IUPAC1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc(C3OCCO3)c2)C1
InChIInChI=1S/C15H15NO3/c1-2-11-8-14(17)16(10-11)13-5-3-4-12(9-13)15-18-6-7-19-15/h1,3-5,9,11,15H,6-8,10H2
InChIKeyNUHSKVIVUVSWAH-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.72
Rot. Bonds2

About 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one

1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168502814) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one
PubChem CID168502814
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc(C3OCCO3)c2)C1
InChIInChI=1S/C15H15NO3/c1-2-11-8-14(17)16(10-11)13-5-3-4-12(9-13)15-18-6-7-19-15/h1,3-5,9,11,15H,6-8,10H2
InChIKeyNUHSKVIVUVSWAH-UHFFFAOYSA-N
XLogP1.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-dioxolan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698374
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
1-dibenzofuran-2-yl-4-ethynylpyrrolidin-2-one
CID 168502232
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
4-ethynyl-1-(2-methyl-1H-indol-5-yl)pyrrolidin-2-one
CID 168501334

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one (CID 168502814) is 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cccc(C3OCCO3)c2)C1.
What is the InChIKey of 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is NUHSKVIVUVSWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-2-11-8-14(17)16(10-11)13-5-3-4-12(9-13)15-18-6-7-19-15/h1,3-5,9,11,15H,6-8,10H2.
What are the key properties of 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one?
1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 257.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).