1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid

C12H19N3O3 — CID 118353907

IUPAC1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C1N(CC2(C(=O)O)CCC2)C[C@@H]2CNCCN12
InChIInChI=1S/C12H19N3O3/c16-10(17)12(2-1-3-12)8-14-7-9-6-13-4-5-15(9)11(14)18/h9,13H,1-8H2,(H,16,17)/t9-/m0/s1
InChIKeyWFCGKWOJCWVQOI-VIFPVBQESA-N
MW253.30 g/mol
LogP-0.05
Rot. Bonds3

About 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid

1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 118353907) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID118353907
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C1N(CC2(C(=O)O)CCC2)C[C@@H]2CNCCN12
InChIInChI=1S/C12H19N3O3/c16-10(17)12(2-1-3-12)8-14-7-9-6-13-4-5-15(9)11(14)18/h9,13H,1-8H2,(H,16,17)/t9-/m0/s1
InChIKeyWFCGKWOJCWVQOI-VIFPVBQESA-N
XLogP-0.05
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid (CID 118353907) is 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid is O=C1N(CC2(C(=O)O)CCC2)C[C@@H]2CNCCN12.
What is the InChIKey of 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WFCGKWOJCWVQOI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O3/c16-10(17)12(2-1-3-12)8-14-7-9-6-13-4-5-15(9)11(14)18/h9,13H,1-8H2,(H,16,17)/t9-/m0/s1.
What are the key properties of 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118353907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).