(2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid

C12H12FNO3S — CID 90713074

IUPAC(2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid
SMILESO=C(c1ccc(F)cc1)[C@@H]1C[C@@H](S)CN1C(=O)O
InChIInChI=1S/C12H12FNO3S/c13-8-3-1-7(2-4-8)11(15)10-5-9(18)6-14(10)12(16)17/h1-4,9-10,18H,5-6H2,(H,16,17)/t9-,10+/m1/s1
InChIKeyZGKQVQGYOWHYQR-ZJUUUORDSA-N
MW269.30 g/mol
LogP2.06
Rot. Bonds2

About (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid

(2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid (PubChem CID 90713074) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid
PubChem CID90713074
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name(2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid
SMILESO=C(c1ccc(F)cc1)[C@@H]1C[C@@H](S)CN1C(=O)O
InChIInChI=1S/C12H12FNO3S/c13-8-3-1-7(2-4-8)11(15)10-5-9(18)6-14(10)12(16)17/h1-4,9-10,18H,5-6H2,(H,16,17)/t9-,10+/m1/s1
InChIKeyZGKQVQGYOWHYQR-ZJUUUORDSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-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

Related Compounds

3-(2-Oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 652953
tert-butyl (2R)-2-benzoylpyrrolidine-1-carboxylate
CID 121552609
tert-butyl (2S)-2-benzoylpyrrolidine-1-carboxylate
CID 13863568
Tert-butyl 2-benzoylpyrrolidine-1-carboxylate
CID 11780763
3-(2-Oxo-2-phenylethyl)-2-thiazolidinone
CID 14941166
1-(2-Benzoylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 5306473
Ethyl 2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 19772086
1-(4-Fluorophenyl)-2-(1,3-thiazolidin-3-yl)ethanone
CID 19905270
(4R)-3-[4-(3-fluorophenyl)-4-oxobut-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 53639859
1-(4-Fluorophenyl)-2-(3-sulfanylpyrrolidin-1-yl)ethanone
CID 53807894
ethyl (2S)-2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 54433683
(1R)-1-[(3S)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56979637

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid (CID 90713074) is (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid is O=C(c1ccc(F)cc1)[C@@H]1C[C@@H](S)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid?
The InChIKey is ZGKQVQGYOWHYQR-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H12FNO3S/c13-8-3-1-7(2-4-8)11(15)10-5-9(18)6-14(10)12(16)17/h1-4,9-10,18H,5-6H2,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid?
(2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90713074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).