ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate

C14H21N3O2S — CID 80569414

IUPACethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CC3CCCN3CC2C)n1
InChIInChI=1S/C14H21N3O2S/c1-3-19-13(18)12-9-20-14(15-12)17-8-11-5-4-6-16(11)7-10(17)2/h9-11H,3-8H2,1-2H3
InChIKeyNQXYCNYXUVUNLJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.99
Rot. Bonds3

About ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 80569414) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID80569414
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CC3CCCN3CC2C)n1
InChIInChI=1S/C14H21N3O2S/c1-3-19-13(18)12-9-20-14(15-12)17-8-11-5-4-6-16(11)7-10(17)2/h9-11H,3-8H2,1-2H3
InChIKeyNQXYCNYXUVUNLJ-UHFFFAOYSA-N
XLogP1.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate (CID 80569414) is ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CC3CCCN3CC2C)n1.
What is the InChIKey of ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is NQXYCNYXUVUNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-19-13(18)12-9-20-14(15-12)17-8-11-5-4-6-16(11)7-10(17)2/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80569414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).