2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid

C12H23N3O3 — CID 138577790

IUPAC2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid
SMILESCC(C)(C)N1CCN2C(CN(CC(=O)O)C2O)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)14-4-5-15-9(7-14)6-13(11(15)18)8-10(16)17/h9,11,18H,4-8H2,1-3H3,(H,16,17)
InChIKeyIYMQFXRFACUZHI-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.55
Rot. Bonds2

About 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid

2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid (PubChem CID 138577790) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid
PubChem CID138577790
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid
SMILESCC(C)(C)N1CCN2C(CN(CC(=O)O)C2O)C1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)14-4-5-15-9(7-14)6-13(11(15)18)8-10(16)17/h9,11,18H,4-8H2,1-3H3,(H,16,17)
InChIKeyIYMQFXRFACUZHI-UHFFFAOYSA-N
XLogP-0.55
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid?
The IUPAC name of 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid (CID 138577790) is 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid?
The canonical SMILES for 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid is CC(C)(C)N1CCN2C(CN(CC(=O)O)C2O)C1.
What is the InChIKey of 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid?
The InChIKey is IYMQFXRFACUZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)14-4-5-15-9(7-14)6-13(11(15)18)8-10(16)17/h9,11,18H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid?
2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid has a molecular weight of 257.33 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)acetic acid is sourced from PubChem (CID 138577790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).