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

C11H16N2O3 — CID 82863664

IUPAC2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCN2C(=O)CCC2C1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-8(11(15)16)6-12-4-5-13-9(7-12)2-3-10(13)14/h9H,1-7H2,(H,15,16)
InChIKeyDWVOLOYZLIEXMX-UHFFFAOYSA-N
MW224.26 g/mol
LogP-0.07
Rot. Bonds3

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

2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid (PubChem CID 82863664) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid
PubChem CID82863664
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCN2C(=O)CCC2C1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-8(11(15)16)6-12-4-5-13-9(7-12)2-3-10(13)14/h9H,1-7H2,(H,15,16)
InChIKeyDWVOLOYZLIEXMX-UHFFFAOYSA-N
XLogP-0.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.07
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 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid (CID 82863664) is 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid is C=C(CN1CCN2C(=O)CCC2C1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid?
The InChIKey is DWVOLOYZLIEXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(11(15)16)6-12-4-5-13-9(7-12)2-3-10(13)14/h9H,1-7H2,(H,15,16).
What are the key properties of 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid?
2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 82863664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).