(4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C12H19N3O3S — CID 79943995

IUPAC(4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C12H19N3O3S/c16-11(17)10-7-19-8-15(10)12(18)14-5-4-13-3-1-2-9(13)6-14/h9-10H,1-8H2,(H,16,17)/t9?,10-/m0/s1
InChIKeyWUXCVPJZVVHETO-AXDSSHIGSA-N
MW285.37 g/mol
LogP0.35
Rot. Bonds1

About (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 79943995) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID79943995
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C12H19N3O3S/c16-11(17)10-7-19-8-15(10)12(18)14-5-4-13-3-1-2-9(13)6-14/h9-10H,1-8H2,(H,16,17)/t9?,10-/m0/s1
InChIKeyWUXCVPJZVVHETO-AXDSSHIGSA-N
XLogP0.35
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

(4R)-3-(4-cyclopropylpiperazine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61442801
(2S,4R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79943919
3-(3,4-dimethylpiperazine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63605096
(4R)-3-(azepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61188708
(4R)-3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 79094066
(4R)-3-[3-(methylcarbamoyl)piperidine-1-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 103197228
3-(3-ethoxypiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 54989919
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63155089
[(4R)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-thiazolidin-3-yl]-cyclobutylmethanone
CID 124801732
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 79930755
(4R)-3-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61190888
3-(3-ethoxycarbonylpiperidine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61187460

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 79943995) is (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)N1CCN2CCCC2C1.
What is the InChIKey of (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WUXCVPJZVVHETO-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H19N3O3S/c16-11(17)10-7-19-8-15(10)12(18)14-5-4-13-3-1-2-9(13)6-14/h9-10H,1-8H2,(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 79943995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).