methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate

C12H22N2O3 — CID 79943628

IUPACmethyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CN1CCN2CCCC2C1
InChIInChI=1S/C12H22N2O3/c1-12(16,11(15)17-2)9-13-6-7-14-5-3-4-10(14)8-13/h10,16H,3-9H2,1-2H3
InChIKeyMSYAVHFAGAVMTE-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.31
Rot. Bonds3

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

methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate (PubChem CID 79943628) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate
PubChem CID79943628
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CN1CCN2CCCC2C1
InChIInChI=1S/C12H22N2O3/c1-12(16,11(15)17-2)9-13-6-7-14-5-3-4-10(14)8-13/h10,16H,3-9H2,1-2H3
InChIKeyMSYAVHFAGAVMTE-UHFFFAOYSA-N
XLogP-0.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate (CID 79943628) is methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CN1CCN2CCCC2C1.
What is the InChIKey of methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate?
The InChIKey is MSYAVHFAGAVMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(16,11(15)17-2)9-13-6-7-14-5-3-4-10(14)8-13/h10,16H,3-9H2,1-2H3.
What are the key properties of methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate?
methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate has a molecular weight of 242.32 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 79943628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).