2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid

C12H11NO4 — CID 105492180

IUPAC2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CC2(CC2)OC1=O
InChIInChI=1S/C12H11NO4/c14-10(15)8-3-1-2-4-9(8)13-7-12(5-6-12)17-11(13)16/h1-4H,5-7H2,(H,14,15)
InChIKeyRYYVXLVGULZAFO-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.87
Rot. Bonds2

About 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid

2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid (PubChem CID 105492180) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid
PubChem CID105492180
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CC2(CC2)OC1=O
InChIInChI=1S/C12H11NO4/c14-10(15)8-3-1-2-4-9(8)13-7-12(5-6-12)17-11(13)16/h1-4H,5-7H2,(H,14,15)
InChIKeyRYYVXLVGULZAFO-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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Related Compounds

3-(2-methylphenyl)-2-oxo-1-oxa-3-azaspiro[4.5]decane-8-carboxylic acid
CID 59455391
2-(5-oxo-4,6-diazaspiro[2.4]heptan-6-yl)benzoic acid
CID 105490515
2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide
CID 152760313
2-(5-oxo-4,6-diazaspiro[2.4]heptan-4-yl)benzoic acid
CID 105490518
2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
CID 117372986
2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid
CID 21076113
3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one
CID 68761038
(5R)-3-(4-chlorophenyl)-7-(2-phenylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125025104
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzoic acid
CID 63778034
benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 56763739
8-(2-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70717698
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid?
The IUPAC name of 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid (CID 105492180) is 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid.
What is the SMILES notation for 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid?
The canonical SMILES for 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid is O=C(O)c1ccccc1N1CC2(CC2)OC1=O.
What is the InChIKey of 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid?
The InChIKey is RYYVXLVGULZAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-10(15)8-3-1-2-4-9(8)13-7-12(5-6-12)17-11(13)16/h1-4H,5-7H2,(H,14,15).
What are the key properties of 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid?
2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-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 2-(5-oxo-4-oxa-6-azaspiro[2.4]heptan-6-yl)benzoic acid is sourced from PubChem (CID 105492180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).