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

C10H17NO3S — CID 21355178

IUPAC1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCSCC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C10H17NO3S/c1-7(6-15-2)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyQIAJJGXZCRBHQT-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.06
Rot. Bonds4

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

1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 21355178) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID21355178
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCSCC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C10H17NO3S/c1-7(6-15-2)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyQIAJJGXZCRBHQT-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 21355178) is 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CSCC(C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QIAJJGXZCRBHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(6-15-2)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21355178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).