ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate

C11H18N2O3 — CID 79945645

IUPACethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C11H18N2O3/c1-2-16-11(15)10(14)13-7-6-12-5-3-4-9(12)8-13/h9H,2-8H2,1H3
InChIKeyOWYSVLHQXKQMIO-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.14
Rot. Bonds1

About ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate

ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate (PubChem CID 79945645) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate
PubChem CID79945645
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C11H18N2O3/c1-2-16-11(15)10(14)13-7-6-12-5-3-4-9(12)8-13/h9H,2-8H2,1H3
InChIKeyOWYSVLHQXKQMIO-UHFFFAOYSA-N
XLogP-0.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate with MolForge

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Related Compounds

ethyl 2-(4-cyclopropylpiperazin-1-yl)-2-oxoacetate
CID 61443814
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propane-1,2-dione
CID 90127197
ethyl 2-(3-aminopiperidin-1-yl)-2-oxoacetate;hydrochloride
CID 75526665
ethyl 2-[3-(aminomethyl)piperidin-1-yl]-2-oxoacetate
CID 117126470
ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate
CID 58135902
ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate
CID 62068517
methyl 2-oxo-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)acetate
CID 112617221
ethyl 4-[(3R)-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 25384108
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
CID 62855966
ethyl 2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoacetate
CID 63615548
ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate
CID 63174646
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate (CID 79945645) is ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CCN2CCCC2C1.
What is the InChIKey of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate?
The InChIKey is OWYSVLHQXKQMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-16-11(15)10(14)13-7-6-12-5-3-4-9(12)8-13/h9H,2-8H2,1H3.
What are the key properties of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate?
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate has a molecular weight of 226.28 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetate is sourced from PubChem (CID 79945645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).