1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid

C12H17NO3 — CID 107986661

IUPAC1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid
SMILESCC#CC(=O)N1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C12H17NO3/c1-3-5-10(14)13-8-7-12(9-13,6-4-2)11(15)16/h4,6-9H2,1-2H3,(H,15,16)
InChIKeyJXKASWWPJIZFPG-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.11
Rot. Bonds3

About 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid

1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 107986661) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid
PubChem CID107986661
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid
SMILESCC#CC(=O)N1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C12H17NO3/c1-3-5-10(14)13-8-7-12(9-13,6-4-2)11(15)16/h4,6-9H2,1-2H3,(H,15,16)
InChIKeyJXKASWWPJIZFPG-UHFFFAOYSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylprop-2-ynoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145426
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
1-(2,2-dimethylbutanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 55165762
1-(4-ethylpiperazine-1-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145616
1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149367
1-(3-methylpentan-2-ylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147482
1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 130656011
1-[(2S)-2-amino-3-methylbutanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55167103
1-[3-(methylamino)propanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63145151
3-propyl-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 104901135

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid (CID 107986661) is 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid is CC#CC(=O)N1CCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is JXKASWWPJIZFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-5-10(14)13-8-7-12(9-13,6-4-2)11(15)16/h4,6-9H2,1-2H3,(H,15,16).
What are the key properties of 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid?
1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoyl-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107986661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).