(2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate

C13H15N2O3S- — CID 7393321

IUPAC(2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@H](O)CN1C(=S)NCc1ccccc1
InChIInChI=1S/C13H16N2O3S/c16-10-6-11(12(17)18)15(8-10)13(19)14-7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,14,19)(H,17,18)/p-1/t10-,11-/m0/s1
InChIKeyRCYFQLYRPLPVHD-QWRGUYRKSA-M
MW279.34 g/mol
LogP-0.75
Rot. Bonds3

About (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate

(2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 7393321) has the molecular formula C13H15N2O3S- and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID7393321
Molecular FormulaC13H15N2O3S-
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name(2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@H](O)CN1C(=S)NCc1ccccc1
InChIInChI=1S/C13H16N2O3S/c16-10-6-11(12(17)18)15(8-10)13(19)14-7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,14,19)(H,17,18)/p-1/t10-,11-/m0/s1
InChIKeyRCYFQLYRPLPVHD-QWRGUYRKSA-M
XLogP-0.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-N-benzyl-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443674
(2R,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 739264
(2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 739262
(2S,4S)-2-N-[(4-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443681
(2S,4R)-1-acetyl-4-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 91982515
4-hydroxy-1-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61200630
(2S,4S)-2-N-[(3-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7450562
(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 177375259
(2S,4R)-1-acetyl-N-(2-benzyl-3-phenylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 154868693
(2R,4R)-4-hydroxy-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 79000393
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
CID 27235619

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate (CID 7393321) is (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate is O=C([O-])[C@@H]1C[C@H](O)CN1C(=S)NCc1ccccc1.
What is the InChIKey of (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RCYFQLYRPLPVHD-QWRGUYRKSA-M. The full InChI is InChI=1S/C13H16N2O3S/c16-10-6-11(12(17)18)15(8-10)13(19)14-7-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H,14,19)(H,17,18)/p-1/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate?
(2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 279.34 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(benzylcarbamothioyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 7393321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).