5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid

C11H19NO3 — CID 115825764

IUPAC5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid
SMILESCC1CC(C)C2NC(C(=O)O)COC2C1
InChIInChI=1S/C11H19NO3/c1-6-3-7(2)10-9(4-6)15-5-8(12-10)11(13)14/h6-10,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyWEIRWINRWNONHK-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.86
Rot. Bonds1

About 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid

5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid (PubChem CID 115825764) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid
PubChem CID115825764
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid
SMILESCC1CC(C)C2NC(C(=O)O)COC2C1
InChIInChI=1S/C11H19NO3/c1-6-3-7(2)10-9(4-6)15-5-8(12-10)11(13)14/h6-10,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyWEIRWINRWNONHK-UHFFFAOYSA-N
XLogP0.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid with MolForge

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Related Compounds

3,5,7-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
CID 64753214
(2S,7S)-4,6,7-trimethylazepane-2-carboxylic acid
CID 89010279
2-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 45096105
(2S,4R,6R)-4,6-dimethylpiperidine-2-carboxylic acid
CID 124708734
(2S,4R)-5-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 89083298
(4R)-5-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 143979707
7-bromo-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
CID 170905475
(2R,4R)-4-methylazetidine-2-carboxylic acid
CID 138039816
(2R,4S,5S)-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 68644523
(4S,5S)-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 118312111
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid?
The IUPAC name of 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid (CID 115825764) is 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid.
What is the SMILES notation for 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid?
The canonical SMILES for 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid is CC1CC(C)C2NC(C(=O)O)COC2C1.
What is the InChIKey of 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid?
The InChIKey is WEIRWINRWNONHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-3-7(2)10-9(4-6)15-5-8(12-10)11(13)14/h6-10,12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid?
5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid is sourced from PubChem (CID 115825764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).