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

C8H13NO4 — CID 61349809

IUPAC3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCCOC1=O
InChIInChI=1S/C8H13NO4/c1-6(5-7(10)11)9-3-2-4-13-8(9)12/h6H,2-5H2,1H3,(H,10,11)
InChIKeyHSFLDQIZUJXMGD-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.69
Rot. Bonds3

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

3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid (PubChem CID 61349809) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid
PubChem CID61349809
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCCOC1=O
InChIInChI=1S/C8H13NO4/c1-6(5-7(10)11)9-3-2-4-13-8(9)12/h6H,2-5H2,1H3,(H,10,11)
InChIKeyHSFLDQIZUJXMGD-UHFFFAOYSA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid?
The IUPAC name of 3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid (CID 61349809) is 3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid.
What is the SMILES notation for 3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid?
The canonical SMILES for 3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid is CC(CC(=O)O)N1CCCOC1=O.
What is the InChIKey of 3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid?
The InChIKey is HSFLDQIZUJXMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(5-7(10)11)9-3-2-4-13-8(9)12/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid?
3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-oxazinan-3-yl)butanoic acid is sourced from PubChem (CID 61349809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).