1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H14FNO4S — CID 43171335

IUPAC1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)CSc1ccccc1F
InChIInChI=1S/C13H14FNO4S/c14-9-3-1-2-4-11(9)20-7-12(17)15-6-8(16)5-10(15)13(18)19/h1-4,8,10,16H,5-7H2,(H,18,19)
InChIKeyKJABXIIEXUQCEC-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.96
Rot. Bonds4

About 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 43171335) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID43171335
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)CSc1ccccc1F
InChIInChI=1S/C13H14FNO4S/c14-9-3-1-2-4-11(9)20-7-12(17)15-6-8(16)5-10(15)13(18)19/h1-4,8,10,16H,5-7H2,(H,18,19)
InChIKeyKJABXIIEXUQCEC-UHFFFAOYSA-N
XLogP0.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Zofenoprilat
CID 3034048
(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 44270587
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 9949217
methyl (2S*,4R*)-1-{3-[(4-fluorobenzyl)thio]propanoyl}-4-hydroxypyrrolidine-2-carboxylate
CID 50973677
(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 12849492
(2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 70571177
(2S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 88129914
(2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 90247909
(2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylic acid
CID 91416847
Zofenoprilat-d5
CID 3086142
1-[3-(3,4-Difluorophenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 43170881
1-[3-(4-Fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171336

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 43171335) is 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)CSc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KJABXIIEXUQCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c14-9-3-1-2-4-11(9)20-7-12(17)15-6-8(16)5-10(15)13(18)19/h1-4,8,10,16H,5-7H2,(H,18,19).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43171335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).