1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one

C10H15NO3 — CID 168500673

IUPAC1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CC(OC)OC)C1
InChIInChI=1S/C10H15NO3/c1-4-8-5-9(12)11(6-8)7-10(13-2)14-3/h1,8,10H,5-7H2,2-3H3
InChIKeyONVANYJMNBXDJR-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.09
Rot. Bonds4

About 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one

1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500673) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one
PubChem CID168500673
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CC(OC)OC)C1
InChIInChI=1S/C10H15NO3/c1-4-8-5-9(12)11(6-8)7-10(13-2)14-3/h1,8,10H,5-7H2,2-3H3
InChIKeyONVANYJMNBXDJR-UHFFFAOYSA-N
XLogP0.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82675148
4-amino-1-(2,2-dimethoxyethyl)pyrrolidin-2-one
CID 168699407
1-(cyclopropylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501550
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-N,N-dimethylacetamide
CID 168500605
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-ethynylpyrrolidin-2-one
CID 168500542
1-[2-(ethylamino)ethyl]-4-ethynylpyrrolidin-2-one
CID 168500489
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
4-ethynyl-1-[(3-methyloxetan-3-yl)methyl]pyrrolidin-2-one
CID 168500421
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-ethynylpyrrolidin-2-one
CID 168501623
1-[3-(diethylamino)propyl]-4-ethynylpyrrolidin-2-one
CID 168500476
4-ethynyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pyrrolidin-2-one
CID 168501624
1-[2-(2-aminoethylamino)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501612

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one (CID 168500673) is 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(CC(OC)OC)C1.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is ONVANYJMNBXDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-8-5-9(12)11(6-8)7-10(13-2)14-3/h1,8,10H,5-7H2,2-3H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one?
1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 197.23 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).