1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid

C13H23NO3S — CID 55165173

IUPAC1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CSC(C)(C)C)C1
InChIInChI=1S/C13H23NO3S/c1-5-13(11(16)17)6-7-14(9-13)10(15)8-18-12(2,3)4/h5-9H2,1-4H3,(H,16,17)
InChIKeyYOLUHPSCTMFELG-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.23
Rot. Bonds4

About 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 55165173) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID55165173
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CSC(C)(C)C)C1
InChIInChI=1S/C13H23NO3S/c1-5-13(11(16)17)6-7-14(9-13)10(15)8-18-12(2,3)4/h5-9H2,1-4H3,(H,16,17)
InChIKeyYOLUHPSCTMFELG-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 55165173) is 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)CSC(C)(C)C)C1.
What is the InChIKey of 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is YOLUHPSCTMFELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-5-13(11(16)17)6-7-14(9-13)10(15)8-18-12(2,3)4/h5-9H2,1-4H3,(H,16,17).
What are the key properties of 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55165173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).