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

C9H15NO4 — CID 117010251

IUPAC3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCCC(C)N1CC(C(=O)O)COC1=O
InChIInChI=1S/C9H15NO4/c1-3-6(2)10-4-7(8(11)12)5-14-9(10)13/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyJWLZFTCLSYNCDS-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.94
Rot. Bonds3

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

3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 117010251) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID117010251
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESCCC(C)N1CC(C(=O)O)COC1=O
InChIInChI=1S/C9H15NO4/c1-3-6(2)10-4-7(8(11)12)5-14-9(10)13/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyJWLZFTCLSYNCDS-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
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
3-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3-oxazinane-5-carboxylic acid
CID 153353813
3-[2-Methylpropoxycarbonyl(propan-2-yl)amino]propanoic acid
CID 60828769
3-(2-Oxo-1,3-oxazinan-3-yl)butanoic acid
CID 61349809
2-Methyl-3-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
CID 62670090
3-Methoxy-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
CID 81078832
3-Methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83845755
3-Ethyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83846284
3-Cyclopropyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83846946
2-Oxo-3-propan-2-yl-1,3-oxazinane-5-carboxylic acid
CID 83847070

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 117010251) is 3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid is CCC(C)N1CC(C(=O)O)COC1=O.
What is the InChIKey of 3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is JWLZFTCLSYNCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-6(2)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-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-oxo-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 117010251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).