(2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C9H15NO3S — CID 13208311

IUPAC(2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCSCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-14-6-4-8(11)10-5-2-3-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyGJIKWFPYPZTKAW-ZETCQYMHSA-N
MW217.29 g/mol
LogP0.82
Rot. Bonds4

About (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 13208311) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID13208311
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCSCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO3S/c1-14-6-4-8(11)10-5-2-3-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyGJIKWFPYPZTKAW-ZETCQYMHSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 13208311) is (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CSCCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GJIKWFPYPZTKAW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-14-6-4-8(11)10-5-2-3-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 217.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13208311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).