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

C12H12N2O3 — CID 84795286

IUPAC2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CC2CC(N2)C1=O
InChIInChI=1S/C12H12N2O3/c15-11-9-5-7(13-9)6-14(11)10-4-2-1-3-8(10)12(16)17/h1-4,7,9,13H,5-6H2,(H,16,17)
InChIKeyDTMUOKXDBZFKOF-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.46
Rot. Bonds2

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

2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid (PubChem CID 84795286) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
PubChem CID84795286
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CC2CC(N2)C1=O
InChIInChI=1S/C12H12N2O3/c15-11-9-5-7(13-9)6-14(11)10-4-2-1-3-8(10)12(16)17/h1-4,7,9,13H,5-6H2,(H,16,17)
InChIKeyDTMUOKXDBZFKOF-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-methylphenyl)-3,6-diazabicyclo[3.1.1]heptan-2-one
CID 84776854
4-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795284
2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid
CID 21076113
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 83819594
2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
CID 117372986
2-[(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 98152411
2-(5-oxo-4,6-diazaspiro[2.4]heptan-6-yl)benzoic acid
CID 105490515
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 22292557
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzoic acid
CID 63778034

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The IUPAC name of 2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid (CID 84795286) is 2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid.
What is the SMILES notation for 2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The canonical SMILES for 2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid is O=C(O)c1ccccc1N1CC2CC(N2)C1=O.
What is the InChIKey of 2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The InChIKey is DTMUOKXDBZFKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11-9-5-7(13-9)6-14(11)10-4-2-1-3-8(10)12(16)17/h1-4,7,9,13H,5-6H2,(H,16,17).
What are the key properties of 2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
2-(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 2-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid is sourced from PubChem (CID 84795286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).