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

C14H15BrN2O4 — CID 107814227

IUPAC4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C14H15BrN2O4/c15-11-4-1-8(13(18)19)5-12(11)16-14(20)17-6-9-2-3-10(7-17)21-9/h1,4-5,9-10H,2-3,6-7H2,(H,16,20)(H,18,19)
InChIKeyZTZUNQSSVONOHM-UHFFFAOYSA-N
MW355.19 g/mol
LogP2.54
Rot. Bonds2

About 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid

4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid (PubChem CID 107814227) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
PubChem CID107814227
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C14H15BrN2O4/c15-11-4-1-8(13(18)19)5-12(11)16-14(20)17-6-9-2-3-10(7-17)21-9/h1,4-5,9-10H,2-3,6-7H2,(H,16,20)(H,18,19)
InChIKeyZTZUNQSSVONOHM-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

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Related Compounds

4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66371089
4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 107814374
3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 107814220
3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66372267
4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 107812525
5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyridine-3-carboxylic acid
CID 66371481
4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 107814149
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid (CID 107814227) is 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid is O=C(O)c1ccc(Br)c(NC(=O)N2CC3CCC(C2)O3)c1.
What is the InChIKey of 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
The InChIKey is ZTZUNQSSVONOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c15-11-4-1-8(13(18)19)5-12(11)16-14(20)17-6-9-2-3-10(7-17)21-9/h1,4-5,9-10H,2-3,6-7H2,(H,16,20)(H,18,19).
What are the key properties of 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid?
4-bromo-3-(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 4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid is sourced from PubChem (CID 107814227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).