1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid

C12H21NO3S — CID 55228021

IUPAC1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCSCC(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-3-4-5-17-8-11(14)13-6-9(2)10(7-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyKMFKOMBKNGWKRN-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.70
Rot. Bonds6

About 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid

1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 55228021) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID55228021
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCSCC(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-3-4-5-17-8-11(14)13-6-9(2)10(7-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyKMFKOMBKNGWKRN-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708345
1-(2-Propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-(2-Tert-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709234
1-(2-Butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709776
3-Fluoro-1-(2-propylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 115731687
1-(3-Ethylsulfanylpropanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 115731689
3-Fluoro-1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 115731702
3-Fluoro-1-(2-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 115731715
3-Fluoro-1-(4-methylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid
CID 115910028
1-(2-Tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258238
3-Fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 119258399
3-Fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid
CID 119258439

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid (CID 55228021) is 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid is CCCCSCC(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KMFKOMBKNGWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-4-5-17-8-11(14)13-6-9(2)10(7-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55228021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).