4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid

C8H13NO3S — CID 20648963

IUPAC4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid
SMILESCCC(=S)N1CC(O)CC1C(=O)O
InChIInChI=1S/C8H13NO3S/c1-2-7(13)9-4-5(10)3-6(9)8(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)
InChIKeyXYWXEOGOFHDKDK-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.24
Rot. Bonds2

About 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid

4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid (PubChem CID 20648963) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid
PubChem CID20648963
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid
SMILESCCC(=S)N1CC(O)CC1C(=O)O
InChIInChI=1S/C8H13NO3S/c1-2-7(13)9-4-5(10)3-6(9)8(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)
InChIKeyXYWXEOGOFHDKDK-UHFFFAOYSA-N
XLogP0.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2R,4R)-1-(2-ethoxyacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778390
(2R,4S)-1-carbamoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 2374396
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(2S,4R)-4-hydroxy-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 30053802
(2R,4R)-1-[butan-2-yl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999436
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
(2R,4R)-4-hydroxy-1-(2-methylpent-2-enoyl)pyrrolidine-2-carboxylic acid
CID 79000788
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid (CID 20648963) is 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid is CCC(=S)N1CC(O)CC1C(=O)O.
What is the InChIKey of 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid?
The InChIKey is XYWXEOGOFHDKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-2-7(13)9-4-5(10)3-6(9)8(11)12/h5-6,10H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid?
4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid has a molecular weight of 203.26 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20648963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).