(2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C10H17NO3S — CID 6604423

IUPAC(2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(CS)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H17NO3S/c1-10(2,6-15)9(14)11-5-3-4-7(11)8(12)13/h7,15H,3-6H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyUWMLFTFRHALVNS-ZETCQYMHSA-N
MW231.32 g/mol
LogP1.02
Rot. Bonds3

About (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 6604423) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID6604423
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(CS)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H17NO3S/c1-10(2,6-15)9(14)11-5-3-4-7(11)8(12)13/h7,15H,3-6H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyUWMLFTFRHALVNS-ZETCQYMHSA-N
XLogP1.02
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 6604423) is (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CC(C)(CS)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UWMLFTFRHALVNS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2,6-15)9(14)11-5-3-4-7(11)8(12)13/h7,15H,3-6H2,1-2H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dimethyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6604423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).