ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate

C16H23N3O2 — CID 59570519

IUPACethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate
SMILESCCOC(=O)C(c1cccnc1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C16H23N3O2/c1-2-21-16(20)15(13-5-3-7-17-11-13)19-10-9-18-8-4-6-14(18)12-19/h3,5,7,11,14-15H,2,4,6,8-10,12H2,1H3/t14-,15?/m0/s1
InChIKeyAKSSLDQFWRRERA-MLCCFXAWSA-N
MW289.38 g/mol
LogP1.47
Rot. Bonds4

About ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate

ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate (PubChem CID 59570519) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate.

Molecular Properties

Compound Nameethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate
PubChem CID59570519
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nameethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate
SMILESCCOC(=O)C(c1cccnc1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C16H23N3O2/c1-2-21-16(20)15(13-5-3-7-17-11-13)19-10-9-18-8-4-6-14(18)12-19/h3,5,7,11,14-15H,2,4,6,8-10,12H2,1H3/t14-,15?/m0/s1
InChIKeyAKSSLDQFWRRERA-MLCCFXAWSA-N
XLogP1.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate?
The IUPAC name of ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate (CID 59570519) is ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate.
What is the SMILES notation for ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate?
The canonical SMILES for ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate is CCOC(=O)C(c1cccnc1)N1CCN2CCC[C@H]2C1.
What is the InChIKey of ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate?
The InChIKey is AKSSLDQFWRRERA-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-21-16(20)15(13-5-3-7-17-11-13)19-10-9-18-8-4-6-14(18)12-19/h3,5,7,11,14-15H,2,4,6,8-10,12H2,1H3/t14-,15?/m0/s1.
What are the key properties of ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate?
ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate has a molecular weight of 289.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-3-ylacetate is sourced from PubChem (CID 59570519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).