(E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid

C10H14N2O3 — CID 82863978

IUPAC(E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/N1CCN2C(=O)CCC2C1
InChIInChI=1S/C10H14N2O3/c13-9-2-1-8-7-11(4-3-10(14)15)5-6-12(8)9/h3-4,8H,1-2,5-7H2,(H,14,15)/b4-3+
InChIKeyLWMOQPKWTJSWJW-ONEGZZNKSA-N
MW210.23 g/mol
LogP-0.11
Rot. Bonds2

About (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid

(E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid (PubChem CID 82863978) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid
PubChem CID82863978
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name(E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/N1CCN2C(=O)CCC2C1
InChIInChI=1S/C10H14N2O3/c13-9-2-1-8-7-11(4-3-10(14)15)5-6-12(8)9/h3-4,8H,1-2,5-7H2,(H,14,15)/b4-3+
InChIKeyLWMOQPKWTJSWJW-ONEGZZNKSA-N
XLogP-0.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid (CID 82863978) is (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid is O=C(O)/C=C/N1CCN2C(=O)CCC2C1.
What is the InChIKey of (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid?
The InChIKey is LWMOQPKWTJSWJW-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-9-2-1-8-7-11(4-3-10(14)15)5-6-12(8)9/h3-4,8H,1-2,5-7H2,(H,14,15)/b4-3+.
What are the key properties of (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid?
(E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid has a molecular weight of 210.23 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 82863978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).