3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid

C12H15NO5 — CID 117011105

IUPAC3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2ccco2)C(=O)O1
InChIInChI=1S/C12H15NO5/c14-11(15)4-3-9-5-6-13(12(16)18-9)8-10-2-1-7-17-10/h1-2,7,9H,3-6,8H2,(H,14,15)
InChIKeyWFPGFVBNYSLDMM-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.86
Rot. Bonds5

About 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid

3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid (PubChem CID 117011105) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
PubChem CID117011105
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2ccco2)C(=O)O1
InChIInChI=1S/C12H15NO5/c14-11(15)4-3-9-5-6-13(12(16)18-9)8-10-2-1-7-17-10/h1-2,7,9H,3-6,8H2,(H,14,15)
InChIKeyWFPGFVBNYSLDMM-UHFFFAOYSA-N
XLogP1.86
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(bromomethyl)-3-(furan-2-ylmethyl)-1,3-oxazolidin-2-one
CID 82380170
3-[(2R)-1-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-2-yl]propanoic acid
CID 124701269
3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124700679
3-(3-cyclopentyl-2-oxo-1,3-oxazinan-6-yl)propanoic acid
CID 117011098
2-[2-oxo-3-(pyridin-2-ylmethyl)-1,3-oxazinan-6-yl]acetic acid
CID 117011050
4-(furan-2-ylmethyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 117008372
2-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011250
(5R)-3-(furan-2-ylmethyl)-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 99870969
2-[4-(cyclobutylmethyl)-1-(furan-2-ylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 110284219
3-[2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-5-yl]propanoic acid
CID 115060064
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
(2R,3S)-1-(furan-2-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 96615458

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?
The IUPAC name of 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid (CID 117011105) is 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?
The canonical SMILES for 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid is O=C(O)CCC1CCN(Cc2ccco2)C(=O)O1.
What is the InChIKey of 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?
The InChIKey is WFPGFVBNYSLDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-11(15)4-3-9-5-6-13(12(16)18-9)8-10-2-1-7-17-10/h1-2,7,9H,3-6,8H2,(H,14,15).
What are the key properties of 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?
3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid is sourced from PubChem (CID 117011105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).