4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid

C12H14N2O3S — CID 2872333

IUPAC4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=S)Nc1ccccc1
InChIInChI=1S/C12H14N2O3S/c15-9-6-10(11(16)17)14(7-9)12(18)13-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,18)(H,16,17)
InChIKeySXSUDRGUXPALIB-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.90
Rot. Bonds2

About 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid

4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 2872333) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
PubChem CID2872333
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=S)Nc1ccccc1
InChIInChI=1S/C12H14N2O3S/c15-9-6-10(11(16)17)14(7-9)12(18)13-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,18)(H,16,17)
InChIKeySXSUDRGUXPALIB-UHFFFAOYSA-N
XLogP0.90
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylcarbamoyl)proline
CID 2946785
1-[(4-Fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 651715
2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide
CID 2968548
Methyl 1-(anilinocarbonyl)-4-hydroxy-2-pyrrolidinecarboxylate
CID 3323238
(2S)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 671077
1-[(2-Fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 16773223
N-(N'-(2'-Nitrophenyl)thiocarbamyl)pyrrolidine-2-carboxylic acid
CID 3035971
1-[(2-Fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 6488166
1-[(3-Fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23607542
Phenylthiocarbamylproline
CID 918940
(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 1445845
(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 1445847

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid (CID 2872333) is 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=S)Nc1ccccc1.
What is the InChIKey of 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SXSUDRGUXPALIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-9-6-10(11(16)17)14(7-9)12(18)13-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,18)(H,16,17).
What are the key properties of 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2872333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).