3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid

C9H15NO4 — CID 112546521

IUPAC3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid
SMILESCC1COC(=O)N(C(C)CC(=O)O)C1
InChIInChI=1S/C9H15NO4/c1-6-4-10(9(13)14-5-6)7(2)3-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyVLCRCOBUBNDMKO-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.94
Rot. Bonds3

About 3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid

3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid (PubChem CID 112546521) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid
PubChem CID112546521
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid
SMILESCC1COC(=O)N(C(C)CC(=O)O)C1
InChIInChI=1S/C9H15NO4/c1-6-4-10(9(13)14-5-6)7(2)3-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyVLCRCOBUBNDMKO-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

3-[Ethoxycarbonyl(ethyl)amino]butanoic acid
CID 62827074
(3S)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 121435026
Ethyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate
CID 134521646
Propyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate
CID 134521791
(3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 137366428
3-[(3-Methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 137366429
3-[(3-Ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 141203923
2-Methylpropyl 3-[ethoxycarbonyl(propan-2-yl)amino]butanoate
CID 141761519
2-Methylpropyl 3-[ethoxycarbonyl(ethyl)amino]butanoate
CID 141761534
Butyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate
CID 141761543
2-Methylpropyl 3-[ethoxycarbonyl(2-methylpropyl)amino]butanoate
CID 141761588
(3S)-3-[ethoxycarbonyl(methyl)amino]butanoic acid
CID 174514831

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid?
The IUPAC name of 3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid (CID 112546521) is 3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid.
What is the SMILES notation for 3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid?
The canonical SMILES for 3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid is CC1COC(=O)N(C(C)CC(=O)O)C1.
What is the InChIKey of 3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid?
The InChIKey is VLCRCOBUBNDMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6-4-10(9(13)14-5-6)7(2)3-8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid?
3-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic 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-(5-methyl-2-oxo-1,3-oxazinan-3-yl)butanoic acid is sourced from PubChem (CID 112546521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).