3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid

C6H9NO4 — CID 83845755

IUPAC3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCN1CC(C(=O)O)COC1=O
InChIInChI=1S/C6H9NO4/c1-7-2-4(5(8)9)3-11-6(7)10/h4H,2-3H2,1H3,(H,8,9)
InChIKeyKPZRXHSSJCQJQK-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.23
Rot. Bonds1

About 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid

3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 83845755) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID83845755
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCN1CC(C(=O)O)COC1=O
InChIInChI=1S/C6H9NO4/c1-7-2-4(5(8)9)3-11-6(7)10/h4H,2-3H2,1H3,(H,8,9)
InChIKeyKPZRXHSSJCQJQK-UHFFFAOYSA-N
XLogP-0.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 83845755) is 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid is CN1CC(C(=O)O)COC1=O.
What is the InChIKey of 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is KPZRXHSSJCQJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-7-2-4(5(8)9)3-11-6(7)10/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 159.14 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 83845755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).