3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid

C11H13NO4S — CID 18425778

IUPAC3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)C(Sc2ccc(O)cc2)C1
InChIInChI=1S/C11H13NO4S/c13-7-1-3-8(4-2-7)17-10-6-12(11(15)16)5-9(10)14/h1-4,9-10,13-14H,5-6H2,(H,15,16)
InChIKeyKDVBRZWYXVRTAP-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.21
Rot. Bonds2

About 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid

3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid (PubChem CID 18425778) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
PubChem CID18425778
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)C(Sc2ccc(O)cc2)C1
InChIInChI=1S/C11H13NO4S/c13-7-1-3-8(4-2-7)17-10-6-12(11(15)16)5-9(10)14/h1-4,9-10,13-14H,5-6H2,(H,15,16)
InChIKeyKDVBRZWYXVRTAP-UHFFFAOYSA-N
XLogP1.21
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid (CID 18425778) is 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid is O=C(O)N1CC(O)C(Sc2ccc(O)cc2)C1.
What is the InChIKey of 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid?
The InChIKey is KDVBRZWYXVRTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-7-1-3-8(4-2-7)17-10-6-12(11(15)16)5-9(10)14/h1-4,9-10,13-14H,5-6H2,(H,15,16).
What are the key properties of 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid?
3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 18425778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).