3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid

C14H15BrN2O4 — CID 66372267

IUPAC3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(Br)c1NC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C14H15BrN2O4/c15-11-3-1-2-10(13(18)19)12(11)16-14(20)17-6-8-4-5-9(7-17)21-8/h1-3,8-9H,4-7H2,(H,16,20)(H,18,19)
InChIKeySZOQUSRRKOHUHM-UHFFFAOYSA-N
MW355.19 g/mol
LogP2.54
Rot. Bonds2

About 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid

3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid (PubChem CID 66372267) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
PubChem CID66372267
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(Br)c1NC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C14H15BrN2O4/c15-11-3-1-2-10(13(18)19)12(11)16-14(20)17-6-8-4-5-9(7-17)21-8/h1-3,8-9H,4-7H2,(H,16,20)(H,18,19)
InChIKeySZOQUSRRKOHUHM-UHFFFAOYSA-N
XLogP2.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959743
4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 107814227
3-bromo-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 63113644
(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371650
(3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 106548067
2-hydroxy-5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66369326
3-bromo-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 63113608
3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63219117
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 62941573
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
3-bromo-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
CID 65156898
1-[(2-bromo-6-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 107601918

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid (CID 66372267) is 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid is O=C(O)c1cccc(Br)c1NC(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The InChIKey is SZOQUSRRKOHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c15-11-3-1-2-10(13(18)19)12(11)16-14(20)17-6-8-4-5-9(7-17)21-8/h1-3,8-9H,4-7H2,(H,16,20)(H,18,19).
What are the key properties of 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid has a molecular weight of 355.19 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid is sourced from PubChem (CID 66372267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).