3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid

C11H19NO2S — CID 117238137

IUPAC3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid
SMILESO=C(O)C(CN1CCCC1)C1CCSC1
InChIInChI=1S/C11H19NO2S/c13-11(14)10(9-3-6-15-8-9)7-12-4-1-2-5-12/h9-10H,1-8H2,(H,13,14)
InChIKeyPTNODAJHXOUBTF-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.54
Rot. Bonds4

About 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid

3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid (PubChem CID 117238137) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid
PubChem CID117238137
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid
SMILESO=C(O)C(CN1CCCC1)C1CCSC1
InChIInChI=1S/C11H19NO2S/c13-11(14)10(9-3-6-15-8-9)7-12-4-1-2-5-12/h9-10H,1-8H2,(H,13,14)
InChIKeyPTNODAJHXOUBTF-UHFFFAOYSA-N
XLogP1.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid?
The IUPAC name of 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid (CID 117238137) is 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid?
The canonical SMILES for 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid is O=C(O)C(CN1CCCC1)C1CCSC1.
What is the InChIKey of 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid?
The InChIKey is PTNODAJHXOUBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c13-11(14)10(9-3-6-15-8-9)7-12-4-1-2-5-12/h9-10H,1-8H2,(H,13,14).
What are the key properties of 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid?
3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid has a molecular weight of 229.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-2-(thiolan-3-yl)propanoic acid is sourced from PubChem (CID 117238137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).