2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid

C8H13NO4 — CID 83847070

IUPAC2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)COC1=O
InChIInChI=1S/C8H13NO4/c1-5(2)9-3-6(7(10)11)4-13-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyXNHGCDWXPUIGOA-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.55
Rot. Bonds2

About 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid

2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid (PubChem CID 83847070) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid
PubChem CID83847070
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)COC1=O
InChIInChI=1S/C8H13NO4/c1-5(2)9-3-6(7(10)11)4-13-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyXNHGCDWXPUIGOA-UHFFFAOYSA-N
XLogP0.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid (CID 83847070) is 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid is CC(C)N1CC(C(=O)O)COC1=O.
What is the InChIKey of 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid?
The InChIKey is XNHGCDWXPUIGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(2)9-3-6(7(10)11)4-13-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid?
2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 83847070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).