(2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C7H9N5O4S — CID 104983041

IUPAC(2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)Nc1nnns1
InChIInChI=1S/C7H9N5O4S/c13-3-1-4(5(14)15)12(2-3)7(16)8-6-9-10-11-17-6/h3-4,13H,1-2H2,(H,14,15)(H,8,9,11,16)/t3?,4-/m0/s1
InChIKeyISBLAHNRCCGYJC-BKLSDQPFSA-N
MW259.25 g/mol
LogP-1.02
Rot. Bonds2

About (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 104983041) has the molecular formula C7H9N5O4S and a molecular weight of 259.25 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID104983041
Molecular FormulaC7H9N5O4S
Molecular Weight259.25 g/mol
Exact Mass259.04
IUPAC Name(2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)Nc1nnns1
InChIInChI=1S/C7H9N5O4S/c13-3-1-4(5(14)15)12(2-3)7(16)8-6-9-10-11-17-6/h3-4,13H,1-2H2,(H,14,15)(H,8,9,11,16)/t3?,4-/m0/s1
InChIKeyISBLAHNRCCGYJC-BKLSDQPFSA-N
XLogP-1.02
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4R)-4-hydroxy-1-(thiadiazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104983007
(2S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843387
(2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842344
(2R,4R)-4-hydroxy-1-(pyrimidin-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999486
(2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842531
(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
(2R,4R)-4-hydroxy-1-(pyrimidin-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107589213
(2R,4R)-1-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104919539
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
4-hydroxy-1-[(2,4,5-trichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61182258
(2S)-1-[(2,6-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107601792
(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714832

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 104983041) is (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)Nc1nnns1.
What is the InChIKey of (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ISBLAHNRCCGYJC-BKLSDQPFSA-N. The full InChI is InChI=1S/C7H9N5O4S/c13-3-1-4(5(14)15)12(2-3)7(16)8-6-9-10-11-17-6/h3-4,13H,1-2H2,(H,14,15)(H,8,9,11,16)/t3?,4-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 259.25 g/mol, XLogP of -1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104983041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).