(3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid

C13H16FNO5S — CID 68762431

IUPAC(3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](CC(O)(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16FNO5S/c14-13(18,8-10-6-7-15(9-10)12(16)17)21(19,20)11-4-2-1-3-5-11/h1-5,10,18H,6-9H2,(H,16,17)/t10-,13?/m0/s1
InChIKeyVARJCKYENMPBIJ-NKUHCKNESA-N
MW317.34 g/mol
LogP1.47
Rot. Bonds4

About (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid

(3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid (PubChem CID 68762431) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid
PubChem CID68762431
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name(3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](CC(O)(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16FNO5S/c14-13(18,8-10-6-7-15(9-10)12(16)17)21(19,20)11-4-2-1-3-5-11/h1-5,10,18H,6-9H2,(H,16,17)/t10-,13?/m0/s1
InChIKeyVARJCKYENMPBIJ-NKUHCKNESA-N
XLogP1.47
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid (CID 68762431) is (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H](CC(O)(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is VARJCKYENMPBIJ-NKUHCKNESA-N. The full InChI is InChI=1S/C13H16FNO5S/c14-13(18,8-10-6-7-15(9-10)12(16)17)21(19,20)11-4-2-1-3-5-11/h1-5,10,18H,6-9H2,(H,16,17)/t10-,13?/m0/s1.
What are the key properties of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68762431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).