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

C13H16FNO5S — CID 68773517

IUPAC(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16FNO5S/c14-12(21(19,20)10-4-2-1-3-5-10)11(16)9-6-7-15(8-9)13(17)18/h1-5,9,11-12,16H,6-8H2,(H,17,18)/t9-,11?,12?/m0/s1
InChIKeyQVSHWWVFPRUOAU-GCVQQVDUSA-N
MW317.34 g/mol
LogP1.12
Rot. Bonds4

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

(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid (PubChem CID 68773517) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid
PubChem CID68773517
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16FNO5S/c14-12(21(19,20)10-4-2-1-3-5-10)11(16)9-6-7-15(8-9)13(17)18/h1-5,9,11-12,16H,6-8H2,(H,17,18)/t9-,11?,12?/m0/s1
InChIKeyQVSHWWVFPRUOAU-GCVQQVDUSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 164639278
CID 59589177
CID 59589177
2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol
CID 66815369
Tert-butyl 3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 66815425
tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 66820815
(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 66820816
(3S)-3-[2-(benzenesulfonyl)-2-fluoro-2-hydroxyethyl]pyrrolidine-1-carboxylic acid
CID 68762431
2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol
CID 123416909
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134374406
Tert-butyl 2-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 174643878
1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone
CID 135050190
2-(4-Fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62371146

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid (CID 68773517) is (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is QVSHWWVFPRUOAU-GCVQQVDUSA-N. The full InChI is InChI=1S/C13H16FNO5S/c14-12(21(19,20)10-4-2-1-3-5-10)11(16)9-6-7-15(8-9)13(17)18/h1-5,9,11-12,16H,6-8H2,(H,17,18)/t9-,11?,12?/m0/s1.
What are the key properties of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.12, 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-1-hydroxyethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68773517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).