ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate

C13H18N2O4 — CID 79941079

IUPACethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
SMILESC=C(CN1CC(=O)N2CCCC2C1=O)C(=O)OCC
InChIInChI=1S/C13H18N2O4/c1-3-19-13(18)9(2)7-14-8-11(16)15-6-4-5-10(15)12(14)17/h10H,2-8H2,1H3
InChIKeyXSRXHLCTGOHFLZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.06
Rot. Bonds4

About ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate

ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate (PubChem CID 79941079) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
PubChem CID79941079
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
SMILESC=C(CN1CC(=O)N2CCCC2C1=O)C(=O)OCC
InChIInChI=1S/C13H18N2O4/c1-3-19-13(18)9(2)7-14-8-11(16)15-6-4-5-10(15)12(14)17/h10H,2-8H2,1H3
InChIKeyXSRXHLCTGOHFLZ-UHFFFAOYSA-N
XLogP-0.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.06
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-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate (CID 79941079) is ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate is C=C(CN1CC(=O)N2CCCC2C1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
The InChIKey is XSRXHLCTGOHFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-19-13(18)9(2)7-14-8-11(16)15-6-4-5-10(15)12(14)17/h10H,2-8H2,1H3.
What are the key properties of ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate?
ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate has a molecular weight of 266.30 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 79941079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).