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

C17H24FNO5S — CID 66820816

IUPAC(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](C(O)C(F)S(=O)(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)14-12(9-10-19(14)16(21)22)13(20)15(18)25(23,24)11-7-5-4-6-8-11/h4-8,12-15,20H,9-10H2,1-3H3,(H,21,22)/t12-,13?,14?,15?/m1/s1
InChIKeySATWNUZHWNYIMW-AUXXQLBISA-N
MW373.45 g/mol
LogP2.53
Rot. Bonds4

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

(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 66820816) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID66820816
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Name(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](C(O)C(F)S(=O)(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C17H24FNO5S/c1-17(2,3)14-12(9-10-19(14)16(21)22)13(20)15(18)25(23,24)11-7-5-4-6-8-11/h4-8,12-15,20H,9-10H2,1-3H3,(H,21,22)/t12-,13?,14?,15?/m1/s1
InChIKeySATWNUZHWNYIMW-AUXXQLBISA-N
XLogP2.53
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-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-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 66820816) is (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](C(O)C(F)S(=O)(=O)c2ccccc2)CCN1C(=O)O.
What is the InChIKey of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is SATWNUZHWNYIMW-AUXXQLBISA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-17(2,3)14-12(9-10-19(14)16(21)22)13(20)15(18)25(23,24)11-7-5-4-6-8-11/h4-8,12-15,20H,9-10H2,1-3H3,(H,21,22)/t12-,13?,14?,15?/m1/s1.
What are the key properties of (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 2.53, 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]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66820816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).