(2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid

C7H11NO4 — CID 83816433

IUPAC(2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1CCCOC1=O
InChIInChI=1S/C7H11NO4/c1-5(6(9)10)8-3-2-4-12-7(8)11/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyBWOLHCPFIRYFBV-YFKPBYRVSA-N
MW173.17 g/mol
LogP0.30
Rot. Bonds2

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

(2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid (PubChem CID 83816433) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
PubChem CID83816433
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1CCCOC1=O
InChIInChI=1S/C7H11NO4/c1-5(6(9)10)8-3-2-4-12-7(8)11/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyBWOLHCPFIRYFBV-YFKPBYRVSA-N
XLogP0.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid (CID 83816433) is (2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid is C[C@@H](C(=O)O)N1CCCOC1=O.
What is the InChIKey of (2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid?
The InChIKey is BWOLHCPFIRYFBV-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(6(9)10)8-3-2-4-12-7(8)11/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid?
(2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid has a molecular weight of 173.17 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-oxo-1,3-oxazinan-3-yl)propanoic acid is sourced from PubChem (CID 83816433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).