1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid

C11H15NO3 — CID 107986958

IUPAC1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCC#CC(=O)N1CCCC1(CC)C(=O)O
InChIInChI=1S/C11H15NO3/c1-3-6-9(13)12-8-5-7-11(12,4-2)10(14)15/h4-5,7-8H2,1-2H3,(H,14,15)
InChIKeyKXDKXVMQSXXUCA-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.87
Rot. Bonds2

About 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid

1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 107986958) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID107986958
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCC#CC(=O)N1CCCC1(CC)C(=O)O
InChIInChI=1S/C11H15NO3/c1-3-6-9(13)12-8-5-7-11(12,4-2)10(14)15/h4-5,7-8H2,1-2H3,(H,14,15)
InChIKeyKXDKXVMQSXXUCA-UHFFFAOYSA-N
XLogP0.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.87
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

(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
1-(2-aminoacetyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070500
2-ethyl-1-(pent-3-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 116644891
1-(1-aminocyclopropanecarbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070879
1-[bis(2-methylpropyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064135
1-(3-aminopropanoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83071327
2-ethyl-1-[ethyl(prop-2-ynyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83070179
2-ethyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103309279
2-ethyl-1-[2-(ethylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 83070348
1-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83071100
2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 83070679
2-ethyl-1-(4-ethylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 83070533

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid (CID 107986958) is 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid is CC#CC(=O)N1CCCC1(CC)C(=O)O.
What is the InChIKey of 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is KXDKXVMQSXXUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-6-9(13)12-8-5-7-11(12,4-2)10(14)15/h4-5,7-8H2,1-2H3,(H,14,15).
What are the key properties of 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid?
1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 209.24 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107986958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).