3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid

C12H11NO4 — CID 105492189

IUPAC3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)OCC23CC3)c1
InChIInChI=1S/C12H11NO4/c14-10(15)8-2-1-3-9(6-8)13-11(16)17-7-12(13)4-5-12/h1-3,6H,4-5,7H2,(H,14,15)
InChIKeyMWXVQJZAIQLGAH-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.87
Rot. Bonds2

About 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid

3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid (PubChem CID 105492189) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid
PubChem CID105492189
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)OCC23CC3)c1
InChIInChI=1S/C12H11NO4/c14-10(15)8-2-1-3-9(6-8)13-11(16)17-7-12(13)4-5-12/h1-3,6H,4-5,7H2,(H,14,15)
InChIKeyMWXVQJZAIQLGAH-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid?
The IUPAC name of 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid (CID 105492189) is 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid.
What is the SMILES notation for 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid?
The canonical SMILES for 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)OCC23CC3)c1.
What is the InChIKey of 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid?
The InChIKey is MWXVQJZAIQLGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-10(15)8-2-1-3-9(6-8)13-11(16)17-7-12(13)4-5-12/h1-3,6H,4-5,7H2,(H,14,15).
What are the key properties of 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid?
3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid is sourced from PubChem (CID 105492189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).