5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid

C12H13NO3S — CID 117381126

IUPAC5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc3c(c2)OCS3)C1
InChIInChI=1S/C12H13NO3S/c14-12(15)8-3-9(13-5-8)7-1-2-11-10(4-7)16-6-17-11/h1-2,4,8-9,13H,3,5-6H2,(H,14,15)
InChIKeyPNGQWMIFKADFDG-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.86
Rot. Bonds2

About 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid

5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117381126) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid
PubChem CID117381126
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc3c(c2)OCS3)C1
InChIInChI=1S/C12H13NO3S/c14-12(15)8-3-9(13-5-8)7-1-2-11-10(4-7)16-6-17-11/h1-2,4,8-9,13H,3,5-6H2,(H,14,15)
InChIKeyPNGQWMIFKADFDG-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid (CID 117381126) is 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc3c(c2)OCS3)C1.
What is the InChIKey of 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is PNGQWMIFKADFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-12(15)8-3-9(13-5-8)7-1-2-11-10(4-7)16-6-17-11/h1-2,4,8-9,13H,3,5-6H2,(H,14,15).
What are the key properties of 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid?
5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxathiol-6-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117381126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).