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

C9H15NO4 — CID 117010250

IUPAC3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCCCCN1CC(C(=O)O)COC1=O
InChIInChI=1S/C9H15NO4/c1-2-3-4-10-5-7(8(11)12)6-14-9(10)13/h7H,2-6H2,1H3,(H,11,12)
InChIKeyMIHRWBPLYLYPEG-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.94
Rot. Bonds4

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

3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 117010250) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID117010250
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCCCCN1CC(C(=O)O)COC1=O
InChIInChI=1S/C9H15NO4/c1-2-3-4-10-5-7(8(11)12)6-14-9(10)13/h7H,2-6H2,1H3,(H,11,12)
InChIKeyMIHRWBPLYLYPEG-UHFFFAOYSA-N
XLogP0.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[[Ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-hydroxypropanoic acid
CID 121346626
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
3-[1-(2-Methylpropoxycarbonyl)piperidin-4-yl]oxypropanoic acid
CID 55251756
3-[3-Methoxypropanoyl(methyl)amino]-2-methylpropanoic acid
CID 62590777
2-Methyl-3-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
CID 62670090
3-[Ethyl(3-methoxypropanoyl)amino]-2-methylpropanoic acid
CID 62827742

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 117010250) is 3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid is CCCCN1CC(C(=O)O)COC1=O.
What is the InChIKey of 3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is MIHRWBPLYLYPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-2-3-4-10-5-7(8(11)12)6-14-9(10)13/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-oxo-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 117010250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).