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

C14H23N3O3S — CID 79930755

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C14H23N3O3S/c1-2-12-17(11(9-21-12)13(18)19)14(20)16-7-6-15-5-3-4-10(15)8-16/h10-12H,2-9H2,1H3,(H,18,19)
InChIKeyHECXHHVKBOYQIY-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.12
Rot. Bonds2

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

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 79930755) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID79930755
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C14H23N3O3S/c1-2-12-17(11(9-21-12)13(18)19)14(20)16-7-6-15-5-3-4-10(15)8-16/h10-12H,2-9H2,1H3,(H,18,19)
InChIKeyHECXHHVKBOYQIY-UHFFFAOYSA-N
XLogP1.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-ethyl-3-(4-ethylpiperazine-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780161
(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
2-ethyl-3-[(2S)-pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791654
3-(3-aminopyrrolidine-1-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 55236110
(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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63775078
3-(2-ethylmorpholine-4-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780721
2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(piperidin-1-yl)methanone
CID 113234472
3-[cyclopropyl(3-methylbutyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 78950757
2-ethyl-3-nonanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792526
3-[cyclohexyl(methyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780503

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 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) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)N1CCN2CCCC2C1.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HECXHHVKBOYQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-2-12-17(11(9-21-12)13(18)19)14(20)16-7-6-15-5-3-4-10(15)8-16/h10-12H,2-9H2,1H3,(H,18,19).
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 79930755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).