2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid

C14H18FNO6S — CID 122456896

IUPAC2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OCc1cc(F)ccc1C(O)C1CCCN1C(=O)O
InChIInChI=1S/C14H18FNO6S/c1-23(20,21)22-8-9-7-10(15)4-5-11(9)13(17)12-3-2-6-16(12)14(18)19/h4-5,7,12-13,17H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyKSTGNEHIUOIXHZ-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.48
Rot. Bonds5

About 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid

2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 122456896) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID122456896
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OCc1cc(F)ccc1C(O)C1CCCN1C(=O)O
InChIInChI=1S/C14H18FNO6S/c1-23(20,21)22-8-9-7-10(15)4-5-11(9)13(17)12-3-2-6-16(12)14(18)19/h4-5,7,12-13,17H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyKSTGNEHIUOIXHZ-UHFFFAOYSA-N
XLogP1.48
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid (CID 122456896) is 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid is CS(=O)(=O)OCc1cc(F)ccc1C(O)C1CCCN1C(=O)O.
What is the InChIKey of 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KSTGNEHIUOIXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-23(20,21)22-8-9-7-10(15)4-5-11(9)13(17)12-3-2-6-16(12)14(18)19/h4-5,7,12-13,17H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid?
2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 347.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(methylsulfonyloxymethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122456896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).