1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid

C10H15NO5 — CID 54357394

IUPAC1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid
SMILESCCC1CCN(C(C)=O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-7-4-5-11(6(2)12)10(7,8(13)14)9(15)16/h7H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUKBPFNQJXJKVHO-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.17
Rot. Bonds3

About 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid

1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid (PubChem CID 54357394) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid.

Molecular Properties

Compound Name1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid
PubChem CID54357394
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid
SMILESCCC1CCN(C(C)=O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C10H15NO5/c1-3-7-4-5-11(6(2)12)10(7,8(13)14)9(15)16/h7H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUKBPFNQJXJKVHO-UHFFFAOYSA-N
XLogP0.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-Dimethylpropanoyl)-2-(hydroxymethyl)proline
CID 7241267
1-Acetyl-2-methylpyrrolidine-2-carboxylic acid
CID 64370637
(2S)-1-(2,2-dimethylpropanoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 130184682
(2S,3R,4R)-4-fluoro-1-methoxycarbonyl-2,3-dimethylpyrrolidine-2-carboxylic acid
CID 175943597
3-Ethyl-2-fluoropyrrolidine-1,2-dicarboxylic acid
CID 177726970
(2S,4S)-1-acetyl-4-fluoro-2-methylpyrrolidine-2-carboxylic acid
CID 165906660
1-Acetyl-4-fluoro-2-methylpyrrolidine-2-carboxylic acid
CID 165919622
1-Acetyl-2-(2-fluoroethyl)pyrrolidine-2-carboxylic acid
CID 165919901
(2S)-2-(propan-2-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 166000460
(2R)-1-(2,2-dimethylpropanoyl)-2-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 7241266
1-Acetyl-4-methylpyrrolidine-2-carboxylic acid
CID 77407363
(2R,3R)-1-acetyl-3-ethylpyrrolidine-2-carboxylic acid
CID 11171403

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid?
The IUPAC name of 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid (CID 54357394) is 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid.
What is the SMILES notation for 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid?
The canonical SMILES for 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid is CCC1CCN(C(C)=O)C1(C(=O)O)C(=O)O.
What is the InChIKey of 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid?
The InChIKey is UKBPFNQJXJKVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-3-7-4-5-11(6(2)12)10(7,8(13)14)9(15)16/h7H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid?
1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid has a molecular weight of 229.23 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid is sourced from PubChem (CID 54357394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).