4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid

C12H12N2O3 — CID 84795284

IUPAC4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3CC(N3)C2=O)cc1
InChIInChI=1S/C12H12N2O3/c15-11-10-5-8(13-10)6-14(11)9-3-1-7(2-4-9)12(16)17/h1-4,8,10,13H,5-6H2,(H,16,17)
InChIKeyPNXAPGANLCXTFX-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.46
Rot. Bonds2

About 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid

4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid (PubChem CID 84795284) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
PubChem CID84795284
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3CC(N3)C2=O)cc1
InChIInChI=1S/C12H12N2O3/c15-11-10-5-8(13-10)6-14(11)9-3-1-7(2-4-9)12(16)17/h1-4,8,10,13H,5-6H2,(H,16,17)
InChIKeyPNXAPGANLCXTFX-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795285
2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795286
4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703419
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid
CID 69043064
4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoic acid
CID 117063705
4-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98152415
4-[(1S,2R,6R,7R,8R,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 27109655
4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 6566813
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The IUPAC name of 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid (CID 84795284) is 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid.
What is the SMILES notation for 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The canonical SMILES for 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid is O=C(O)c1ccc(N2CC3CC(N3)C2=O)cc1.
What is the InChIKey of 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The InChIKey is PNXAPGANLCXTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11-10-5-8(13-10)6-14(11)9-3-1-7(2-4-9)12(16)17/h1-4,8,10,13H,5-6H2,(H,16,17).
What are the key properties of 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid has a molecular weight of 232.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid is sourced from PubChem (CID 84795284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).