2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid

C12H15NO5 — CID 87772453

IUPAC2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid
SMILESO=C(O)COc1coc(CN2CCCC2)cc1=O
InChIInChI=1S/C12H15NO5/c14-10-5-9(6-13-3-1-2-4-13)17-7-11(10)18-8-12(15)16/h5,7H,1-4,6,8H2,(H,15,16)
InChIKeyISXAXGXDPRFZFE-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.70
Rot. Bonds5

About 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid

2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid (PubChem CID 87772453) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid
PubChem CID87772453
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid
SMILESO=C(O)COc1coc(CN2CCCC2)cc1=O
InChIInChI=1S/C12H15NO5/c14-10-5-9(6-13-3-1-2-4-13)17-7-11(10)18-8-12(15)16/h5,7H,1-4,6,8H2,(H,15,16)
InChIKeyISXAXGXDPRFZFE-UHFFFAOYSA-N
XLogP0.70
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid?
The IUPAC name of 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid (CID 87772453) is 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid?
The canonical SMILES for 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid is O=C(O)COc1coc(CN2CCCC2)cc1=O.
What is the InChIKey of 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid?
The InChIKey is ISXAXGXDPRFZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-10-5-9(6-13-3-1-2-4-13)17-7-11(10)18-8-12(15)16/h5,7H,1-4,6,8H2,(H,15,16).
What are the key properties of 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid?
2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid has a molecular weight of 253.25 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid is sourced from PubChem (CID 87772453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).