1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid

C11H16N2O3 — CID 114418629

IUPAC1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC#CC(C)NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C11H16N2O3/c1-4-8(2)12-10(16)13-6-5-11(3,7-13)9(14)15/h1,8H,5-7H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyBCOOMUUTEHRPDU-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.51
Rot. Bonds2

About 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 114418629) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID114418629
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESC#CC(C)NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C11H16N2O3/c1-4-8(2)12-10(16)13-6-5-11(3,7-13)9(14)15/h1,8H,5-7H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyBCOOMUUTEHRPDU-UHFFFAOYSA-N
XLogP0.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122080139
1-(1-cyclohexylethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147981
1-(but-3-yn-2-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid
CID 114418501
3-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122014156
1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017263
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145468
3-methyl-1-(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136898
3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122009998
3-methyl-1-(4-methylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136058
1-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147875

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 114418629) is 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid is C#CC(C)NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BCOOMUUTEHRPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-8(2)12-10(16)13-6-5-11(3,7-13)9(14)15/h1,8H,5-7H2,2-3H3,(H,12,16)(H,14,15).
What are the key properties of 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114418629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).