1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol

C12H20N2O — CID 58812261

IUPAC1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol
SMILESCC#CC(O)[C@H]1CC[C@H]2CN(C)CCN21
InChIInChI=1S/C12H20N2O/c1-3-4-12(15)11-6-5-10-9-13(2)7-8-14(10)11/h10-12,15H,5-9H2,1-2H3/t10-,11+,12?/m0/s1
InChIKeyKVZNJOQXBYCVDP-WIKAKEFZSA-N
MW208.30 g/mol
LogP0.15
Rot. Bonds1

About 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol

1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol (PubChem CID 58812261) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol.

Molecular Properties

Compound Name1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol
PubChem CID58812261
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol
SMILESCC#CC(O)[C@H]1CC[C@H]2CN(C)CCN21
InChIInChI=1S/C12H20N2O/c1-3-4-12(15)11-6-5-10-9-13(2)7-8-14(10)11/h10-12,15H,5-9H2,1-2H3/t10-,11+,12?/m0/s1
InChIKeyKVZNJOQXBYCVDP-WIKAKEFZSA-N
XLogP0.15
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol?
The IUPAC name of 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol (CID 58812261) is 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol.
What is the SMILES notation for 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol?
The canonical SMILES for 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol is CC#CC(O)[C@H]1CC[C@H]2CN(C)CCN21.
What is the InChIKey of 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol?
The InChIKey is KVZNJOQXBYCVDP-WIKAKEFZSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-4-12(15)11-6-5-10-9-13(2)7-8-14(10)11/h10-12,15H,5-9H2,1-2H3/t10-,11+,12?/m0/s1.
What are the key properties of 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol?
1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol has a molecular weight of 208.30 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]but-2-yn-1-ol is sourced from PubChem (CID 58812261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).