3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid

C12H11NO4 — CID 84795873

IUPAC3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CC3CC(O3)C2=O)c1
InChIInChI=1S/C12H11NO4/c14-11-10-5-9(17-10)6-13(11)8-3-1-2-7(4-8)12(15)16/h1-4,9-10H,5-6H2,(H,15,16)
InChIKeyQTTWTSCBFRFNBZ-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.89
Rot. Bonds2

About 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid

3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid (PubChem CID 84795873) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid
PubChem CID84795873
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CC3CC(O3)C2=O)c1
InChIInChI=1S/C12H11NO4/c14-11-10-5-9(17-10)6-13(11)8-3-1-2-7(4-8)12(15)16/h1-4,9-10H,5-6H2,(H,15,16)
InChIKeyQTTWTSCBFRFNBZ-UHFFFAOYSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84771045
3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84777806
3-(3-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84808182
3-(2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795285
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
1-(3-carboxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367415
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 6542854
3-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 98070646
3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84808181
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The IUPAC name of 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid (CID 84795873) is 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid.
What is the SMILES notation for 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The canonical SMILES for 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid is O=C(O)c1cccc(N2CC3CC(O3)C2=O)c1.
What is the InChIKey of 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid?
The InChIKey is QTTWTSCBFRFNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11-10-5-9(17-10)6-13(11)8-3-1-2-7(4-8)12(15)16/h1-4,9-10H,5-6H2,(H,15,16).
What are the key properties of 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid?
3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid has a molecular weight of 233.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)benzoic acid is sourced from PubChem (CID 84795873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).