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

C12H12N2O3 — CID 84795285

IUPAC3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CC3CC(N3)C2=O)c1
InChIInChI=1S/C12H12N2O3/c15-11-10-5-8(13-10)6-14(11)9-3-1-2-7(4-9)12(16)17/h1-4,8,10,13H,5-6H2,(H,16,17)
InChIKeyWFQVBVJQJZMDNB-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.46
Rot. Bonds2

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

3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid (PubChem CID 84795285) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
PubChem CID84795285
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CC3CC(N3)C2=O)c1
InChIInChI=1S/C12H12N2O3/c15-11-10-5-8(13-10)6-14(11)9-3-1-2-7(4-9)12(16)17/h1-4,8,10,13H,5-6H2,(H,16,17)
InChIKeyWFQVBVJQJZMDNB-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

4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795284
3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795873
2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795286
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367415
3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid
CID 84795288
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 119456953
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-(2,5-dioxopiperazin-1-yl)benzoic acid
CID 82513195
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
CID 119456952

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The IUPAC name of 3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid (CID 84795285) is 3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid.
What is the SMILES notation for 3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The canonical SMILES for 3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid is O=C(O)c1cccc(N2CC3CC(N3)C2=O)c1.
What is the InChIKey of 3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The InChIKey is WFQVBVJQJZMDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11-10-5-8(13-10)6-14(11)9-3-1-2-7(4-9)12(16)17/h1-4,8,10,13H,5-6H2,(H,16,17).
What are the key properties of 3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
3-(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 3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid is sourced from PubChem (CID 84795285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).