(6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one

C10H14N2O — CID 58812302

IUPAC(6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
SMILESC#C[C@H]1CC[C@H]2C(=O)N(C)CCN12
InChIInChI=1S/C10H14N2O/c1-3-8-4-5-9-10(13)11(2)6-7-12(8)9/h1,8-9H,4-7H2,2H3/t8-,9-/m0/s1
InChIKeyHARWFNAATSEVHH-IUCAKERBSA-N
MW178.23 g/mol
LogP-0.08
Rot. Bonds

About (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one

(6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 58812302) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID58812302
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name(6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
SMILESC#C[C@H]1CC[C@H]2C(=O)N(C)CCN12
InChIInChI=1S/C10H14N2O/c1-3-8-4-5-9-10(13)11(2)6-7-12(8)9/h1,8-9H,4-7H2,2H3/t8-,9-/m0/s1
InChIKeyHARWFNAATSEVHH-IUCAKERBSA-N
XLogP-0.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one (CID 58812302) is (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one is C#C[C@H]1CC[C@H]2C(=O)N(C)CCN12.
What is the InChIKey of (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is HARWFNAATSEVHH-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-8-4-5-9-10(13)11(2)6-7-12(8)9/h1,8-9H,4-7H2,2H3/t8-,9-/m0/s1.
What are the key properties of (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
(6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 178.23 g/mol, XLogP of -0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-ethynyl-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 58812302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).