(2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C9H10BrN3O4S — CID 63842344

IUPAC(2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C9H10BrN3O4S/c10-6-2-11-8(18-6)12-9(17)13-3-4(14)1-5(13)7(15)16/h2,4-5,14H,1,3H2,(H,15,16)(H,11,12,17)/t4-,5+/m1/s1
InChIKeyURYSGARIIYNLFZ-UHNVWZDZSA-N
MW336.17 g/mol
LogP0.96
Rot. Bonds2

About (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63842344) has the molecular formula C9H10BrN3O4S and a molecular weight of 336.17 g/mol. Its IUPAC name is (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63842344
Molecular FormulaC9H10BrN3O4S
Molecular Weight336.17 g/mol
Exact Mass334.96
IUPAC Name(2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C9H10BrN3O4S/c10-6-2-11-8(18-6)12-9(17)13-3-4(14)1-5(13)7(15)16/h2,4-5,14H,1,3H2,(H,15,16)(H,11,12,17)/t4-,5+/m1/s1
InChIKeyURYSGARIIYNLFZ-UHNVWZDZSA-N
XLogP0.96
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843387
(2R,4R)-4-hydroxy-1-(pyrimidin-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999486
(2S)-4-hydroxy-1-(thiatriazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104983041
(2R,4R)-4-hydroxy-1-(pyrimidin-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107589213
(2R,4R)-4-hydroxy-1-(thiadiazol-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104983007
5-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79351341
(2S)-1-[(2,6-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107601792
(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
(2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842531
(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65499028
1-[(2,5-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61468472
N-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 79161232

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 63842344) is (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ncc(Br)s1.
What is the InChIKey of (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is URYSGARIIYNLFZ-UHNVWZDZSA-N. The full InChI is InChI=1S/C9H10BrN3O4S/c10-6-2-11-8(18-6)12-9(17)13-3-4(14)1-5(13)7(15)16/h2,4-5,14H,1,3H2,(H,15,16)(H,11,12,17)/t4-,5+/m1/s1.
What are the key properties of (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 336.17 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63842344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).