3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

C9H15NO4 — CID 83848062

IUPAC3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCC(C)CN1CC(C(=O)O)COC1=O
InChIInChI=1S/C9H15NO4/c1-6(2)3-10-4-7(8(11)12)5-14-9(10)13/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyXCAQHIAYZPCSSB-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.80
Rot. Bonds3

About 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 83848062) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID83848062
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCC(C)CN1CC(C(=O)O)COC1=O
InChIInChI=1S/C9H15NO4/c1-6(2)3-10-4-7(8(11)12)5-14-9(10)13/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyXCAQHIAYZPCSSB-UHFFFAOYSA-N
XLogP0.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-3-(morpholin-4-yl)-3-oxopropanoic acid
CID 20044187
Methyl 3-{[(tert-butoxy)carbonyl](methyl)amino}-2-(hydroxymethyl)propanoate
CID 14106349
2-Oxo-3-(2,2,2-trifluoroethyl)-1,3-oxazinane-5-carboxylic acid
CID 83850099
2-Oxo-3-(3,3,3-trifluoropropyl)-1,3-oxazinane-5-carboxylic acid
CID 83851059
2-[3-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3-oxazinan-2-yl]acetic acid
CID 15485137
3-(2-Oxo-1,3-oxazinan-3-yl)propanoic acid
CID 61349431
2-[[Ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxypropanoic acid
CID 121346626
3-[Ethoxycarbonyl(2-methylpropyl)amino]propanoic acid
CID 134521229
2,2-Dimethyl-3-(piperidine-1-carbonyloxy)propanoic acid
CID 141186077
3-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid
CID 153353813
3-[4-(2-Methylpropoxycarbonyl)piperazin-1-yl]propanoic acid
CID 43522246
3-[4-(Ethoxycarbonyl)piperazin-1-YL]-2-methylpropanoic acid
CID 52984107

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 83848062) is 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is CC(C)CN1CC(C(=O)O)COC1=O.
What is the InChIKey of 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is XCAQHIAYZPCSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(2)3-10-4-7(8(11)12)5-14-9(10)13/h6-7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 83848062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).