3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid

C11H18N2O4 — CID 167292199

IUPAC3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C[C@@H]2OCCN[C@@H]2C1=O)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-11(2,10(15)16)6-13-5-7-8(9(13)14)12-3-4-17-7/h7-8,12H,3-6H2,1-2H3,(H,15,16)/t7-,8-/m0/s1
InChIKeyNXBKLBGNNJZAFT-YUMQZZPRSA-N
MW242.27 g/mol
LogP-0.70
Rot. Bonds3

About 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid

3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid (PubChem CID 167292199) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid
PubChem CID167292199
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C[C@@H]2OCCN[C@@H]2C1=O)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-11(2,10(15)16)6-13-5-7-8(9(13)14)12-3-4-17-7/h7-8,12H,3-6H2,1-2H3,(H,15,16)/t7-,8-/m0/s1
InChIKeyNXBKLBGNNJZAFT-YUMQZZPRSA-N
XLogP-0.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid 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 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid (CID 167292199) is 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1C[C@@H]2OCCN[C@@H]2C1=O)C(=O)O.
What is the InChIKey of 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NXBKLBGNNJZAFT-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-11(2,10(15)16)6-13-5-7-8(9(13)14)12-3-4-17-7/h7-8,12H,3-6H2,1-2H3,(H,15,16)/t7-,8-/m0/s1.
What are the key properties of 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid?
3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aS)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 167292199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).