1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one

C12H17NO3 — CID 168500321

IUPAC1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(C2COC(C)(C)OC2)C1
InChIInChI=1S/C12H17NO3/c1-4-9-5-11(14)13(6-9)10-7-15-12(2,3)16-8-10/h1,9-10H,5-8H2,2-3H3
InChIKeyQBICHOWOXHPDCY-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.62
Rot. Bonds1

About 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one

1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500321) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168500321
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(C2COC(C)(C)OC2)C1
InChIInChI=1S/C12H17NO3/c1-4-9-5-11(14)13(6-9)10-7-15-12(2,3)16-8-10/h1,9-10H,5-8H2,2-3H3
InChIKeyQBICHOWOXHPDCY-UHFFFAOYSA-N
XLogP0.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.62
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-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168708044
4-amino-1-(2,2-dimethyl-1,3-dioxan-5-yl)pyrrolidin-2-one
CID 168699125
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669639
4-ethynyl-1-(1-propylpiperidin-4-yl)pyrrolidin-2-one
CID 168500448
4-ethynyl-1-[(3R)-piperidin-3-yl]pyrrolidin-2-one
CID 168500194
1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one
CID 168500126
4-ethynyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolidin-2-one
CID 168500421
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonitrile
CID 42259961
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168500301
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one (CID 168500321) is 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(C2COC(C)(C)OC2)C1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is QBICHOWOXHPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-9-5-11(14)13(6-9)10-7-15-12(2,3)16-8-10/h1,9-10H,5-8H2,2-3H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one?
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 223.27 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).