4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid

C10H19NO2S — CID 18446353

IUPAC4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CCSC1CNC(C(=O)O)C1
InChIInChI=1S/C10H19NO2S/c1-7(2)3-4-14-8-5-9(10(12)13)11-6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyBCLJJMPHDXTYOS-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.58
Rot. Bonds5

About 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid

4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid (PubChem CID 18446353) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid
PubChem CID18446353
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CCSC1CNC(C(=O)O)C1
InChIInChI=1S/C10H19NO2S/c1-7(2)3-4-14-8-5-9(10(12)13)11-6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyBCLJJMPHDXTYOS-UHFFFAOYSA-N
XLogP1.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid (CID 18446353) is 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid is CC(C)CCSC1CNC(C(=O)O)C1.
What is the InChIKey of 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BCLJJMPHDXTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-7(2)3-4-14-8-5-9(10(12)13)11-6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid?
4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid has a molecular weight of 217.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18446353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).