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

C13H16N2O2 — CID 84795415

IUPAC3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESCN1C2CC1CN(c1cccc(C(=O)O)c1)C2
InChIInChI=1S/C13H16N2O2/c1-14-11-6-12(14)8-15(7-11)10-4-2-3-9(5-10)13(16)17/h2-5,11-12H,6-8H2,1H3,(H,16,17)
InChIKeyXRFDAEPGYRAFFS-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.28
Rot. Bonds2

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

3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid (PubChem CID 84795415) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
PubChem CID84795415
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESCN1C2CC1CN(c1cccc(C(=O)O)c1)C2
InChIInChI=1S/C13H16N2O2/c1-14-11-6-12(14)8-15(7-11)10-4-2-3-9(5-10)13(16)17/h2-5,11-12H,6-8H2,1H3,(H,16,17)
InChIKeyXRFDAEPGYRAFFS-UHFFFAOYSA-N
XLogP1.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793807
1-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793805
1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 76702888
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid
CID 102822721
2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine
CID 84794845
1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308
1-[3-(3-propan-2-ylazetidin-1-yl)phenyl]ethanone
CID 79671280
3-(2-ethylmorpholin-4-yl)benzoic acid
CID 102822701
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid
CID 162786476
3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
CID 72851474

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The IUPAC name of 3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid (CID 84795415) is 3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid.
What is the SMILES notation for 3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The canonical SMILES for 3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid is CN1C2CC1CN(c1cccc(C(=O)O)c1)C2.
What is the InChIKey of 3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The InChIKey is XRFDAEPGYRAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-11-6-12(14)8-15(7-11)10-4-2-3-9(5-10)13(16)17/h2-5,11-12H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid?
3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid is sourced from PubChem (CID 84795415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).