(E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid

C11H18N2O2 — CID 141258595

IUPAC(E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCN2CCC[C@@H]2C1
InChIInChI=1S/C11H18N2O2/c14-11(15)4-2-5-12-7-8-13-6-1-3-10(13)9-12/h2,4,10H,1,3,5-9H2,(H,14,15)/b4-2+/t10-/m1/s1
InChIKeyVUAPSSWHPSZGNM-XCRNYIDWSA-N
MW210.28 g/mol
LogP0.41
Rot. Bonds3

About (E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid

(E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid (PubChem CID 141258595) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid
PubChem CID141258595
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCN2CCC[C@@H]2C1
InChIInChI=1S/C11H18N2O2/c14-11(15)4-2-5-12-7-8-13-6-1-3-10(13)9-12/h2,4,10H,1,3,5-9H2,(H,14,15)/b4-2+/t10-/m1/s1
InChIKeyVUAPSSWHPSZGNM-XCRNYIDWSA-N
XLogP0.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.41
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)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid (CID 141258595) is (E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid is O=C(O)/C=C/CN1CCN2CCC[C@@H]2C1.
What is the InChIKey of (E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid?
The InChIKey is VUAPSSWHPSZGNM-XCRNYIDWSA-N. The full InChI is InChI=1S/C11H18N2O2/c14-11(15)4-2-5-12-7-8-13-6-1-3-10(13)9-12/h2,4,10H,1,3,5-9H2,(H,14,15)/b4-2+/t10-/m1/s1.
What are the key properties of (E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid?
(E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid has a molecular weight of 210.28 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]but-2-enoic acid is sourced from PubChem (CID 141258595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).