ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate

C13H20N2O3 — CID 82863870

IUPACethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
SMILESC=C(CN1CCN2C(=O)CCC2C1)C(=O)OCC
InChIInChI=1S/C13H20N2O3/c1-3-18-13(17)10(2)8-14-6-7-15-11(9-14)4-5-12(15)16/h11H,2-9H2,1H3
InChIKeyFPIKNVLJTPCHNM-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.41
Rot. Bonds4

About ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate

ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate (PubChem CID 82863870) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
PubChem CID82863870
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
SMILESC=C(CN1CCN2C(=O)CCC2C1)C(=O)OCC
InChIInChI=1S/C13H20N2O3/c1-3-18-13(17)10(2)8-14-6-7-15-11(9-14)4-5-12(15)16/h11H,2-9H2,1H3
InChIKeyFPIKNVLJTPCHNM-UHFFFAOYSA-N
XLogP0.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate (CID 82863870) is ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate is C=C(CN1CCN2C(=O)CCC2C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
The InChIKey is FPIKNVLJTPCHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-18-13(17)10(2)8-14-6-7-15-11(9-14)4-5-12(15)16/h11H,2-9H2,1H3.
What are the key properties of ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 82863870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).