(2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid

C12H14N2O3S — CID 739262

IUPAC(2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](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)/t9-,10+/m1/s1
InChIKeySXSUDRGUXPALIB-ZJUUUORDSA-N
MW266.32 g/mol
LogP0.90
Rot. Bonds2

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

(2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 739262) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
PubChem CID739262
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name(2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](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)/t9-,10+/m1/s1
InChIKeySXSUDRGUXPALIB-ZJUUUORDSA-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

(2R,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 739264
(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
1-(4-acetamidobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356772
(2S,4R)-1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045568
4-hydroxy-1-[(3-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186085
1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775382
(2S)-4-hydroxy-1-[(2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61196296
(2S)-1-[(3-carbamoylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107809446
(2R,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000304
(2S,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843514
(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
CID 683631

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid (CID 739262) is (2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=S)Nc1ccccc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SXSUDRGUXPALIB-ZJUUUORDSA-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)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-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 (2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 739262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).