2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid

C10H17NO4S — CID 22717766

IUPAC2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid
SMILESCSC(C(C)C(=O)O)C1CCCN1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-6(9(12)13)8(16-2)7-4-3-5-11(7)10(14)15/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZXUZNYQPVNVGRJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.58
Rot. Bonds4

About 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid

2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid (PubChem CID 22717766) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid
PubChem CID22717766
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid
SMILESCSC(C(C)C(=O)O)C1CCCN1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-6(9(12)13)8(16-2)7-4-3-5-11(7)10(14)15/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZXUZNYQPVNVGRJ-UHFFFAOYSA-N
XLogP1.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid (CID 22717766) is 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid is CSC(C(C)C(=O)O)C1CCCN1C(=O)O.
What is the InChIKey of 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ZXUZNYQPVNVGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-6(9(12)13)8(16-2)7-4-3-5-11(7)10(14)15/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid?
2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22717766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).