4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C12H21N3O3 — CID 120992526

IUPAC4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCOCC(N)C(=O)N1CC(=O)NC2CCCCC21
InChIInChI=1S/C12H21N3O3/c1-18-7-8(13)12(17)15-6-11(16)14-9-4-2-3-5-10(9)15/h8-10H,2-7,13H2,1H3,(H,14,16)
InChIKeyLBOMWQQPFYKGDL-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.77
Rot. Bonds3

About 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 120992526) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID120992526
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCOCC(N)C(=O)N1CC(=O)NC2CCCCC21
InChIInChI=1S/C12H21N3O3/c1-18-7-8(13)12(17)15-6-11(16)14-9-4-2-3-5-10(9)15/h8-10H,2-7,13H2,1H3,(H,14,16)
InChIKeyLBOMWQQPFYKGDL-UHFFFAOYSA-N
XLogP-0.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 120992526) is 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is COCC(N)C(=O)N1CC(=O)NC2CCCCC21.
What is the InChIKey of 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is LBOMWQQPFYKGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-18-7-8(13)12(17)15-6-11(16)14-9-4-2-3-5-10(9)15/h8-10H,2-7,13H2,1H3,(H,14,16).
What are the key properties of 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 255.32 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-methoxypropanoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 120992526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).