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

C10H17N3O3 — CID 118354466

IUPAC(3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid
SMILESC[C@H](CC(=O)O)N1C[C@@H]2CNCCN2C1=O
InChIInChI=1S/C10H17N3O3/c1-7(4-9(14)15)13-6-8-5-11-2-3-12(8)10(13)16/h7-8,11H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyRKCOXXLHTGWNRW-SFYZADRCSA-N
MW227.26 g/mol
LogP-0.44
Rot. Bonds3

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

(3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid (PubChem CID 118354466) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid
PubChem CID118354466
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name(3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid
SMILESC[C@H](CC(=O)O)N1C[C@@H]2CNCCN2C1=O
InChIInChI=1S/C10H17N3O3/c1-7(4-9(14)15)13-6-8-5-11-2-3-12(8)10(13)16/h7-8,11H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyRKCOXXLHTGWNRW-SFYZADRCSA-N
XLogP-0.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid?
The IUPAC name of (3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid (CID 118354466) is (3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid?
The canonical SMILES for (3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid is C[C@H](CC(=O)O)N1C[C@@H]2CNCCN2C1=O.
What is the InChIKey of (3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid?
The InChIKey is RKCOXXLHTGWNRW-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(4-9(14)15)13-6-8-5-11-2-3-12(8)10(13)16/h7-8,11H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid?
(3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid has a molecular weight of 227.26 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]butanoic acid is sourced from PubChem (CID 118354466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).