3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid

C16H17NO4 — CID 61069830

IUPAC3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC3(CCCC3)CC2=O)c1
InChIInChI=1S/C16H17NO4/c18-13-9-16(6-1-2-7-16)10-14(19)17(13)12-5-3-4-11(8-12)15(20)21/h3-5,8H,1-2,6-7,9-10H2,(H,20,21)
InChIKeyIZSDSNBKZCGFDS-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.60
Rot. Bonds2

About 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid

3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid (PubChem CID 61069830) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid.

Molecular Properties

Compound Name3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid
PubChem CID61069830
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC3(CCCC3)CC2=O)c1
InChIInChI=1S/C16H17NO4/c18-13-9-16(6-1-2-7-16)10-14(19)17(13)12-5-3-4-11(8-12)15(20)21/h3-5,8H,1-2,6-7,9-10H2,(H,20,21)
InChIKeyIZSDSNBKZCGFDS-UHFFFAOYSA-N
XLogP2.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione
CID 60976990
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-(3,3-dimethyl-5-oxopyrazolidin-1-yl)benzoic acid
CID 105494170
3-(5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl)benzoic acid
CID 105492189
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
8-phenacyl-8-azaspiro[4.5]decane-7,9-dione
CID 46934489
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
8-(3-amino-4-ethylphenyl)-8-azaspiro[4.5]decane-7,9-dione
CID 61069457
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503

Frequently Asked Questions

What is the IUPAC name of 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid?
The IUPAC name of 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid (CID 61069830) is 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid.
What is the SMILES notation for 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid?
The canonical SMILES for 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)CC3(CCCC3)CC2=O)c1.
What is the InChIKey of 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid?
The InChIKey is IZSDSNBKZCGFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-13-9-16(6-1-2-7-16)10-14(19)17(13)12-5-3-4-11(8-12)15(20)21/h3-5,8H,1-2,6-7,9-10H2,(H,20,21).
What are the key properties of 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid?
3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid is sourced from PubChem (CID 61069830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).