2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C16H17BrN2O2 — CID 107275569

IUPAC2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESN#Cc1ccc(N2C3CCC2CC(CC(=O)O)C3)cc1Br
InChIInChI=1S/C16H17BrN2O2/c17-15-8-14(2-1-11(15)9-18)19-12-3-4-13(19)6-10(5-12)7-16(20)21/h1-2,8,10,12-13H,3-7H2,(H,20,21)
InChIKeyLCSUPPLORGDEBW-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.54
Rot. Bonds3

About 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 107275569) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID107275569
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESN#Cc1ccc(N2C3CCC2CC(CC(=O)O)C3)cc1Br
InChIInChI=1S/C16H17BrN2O2/c17-15-8-14(2-1-11(15)9-18)19-12-3-4-13(19)6-10(5-12)7-16(20)21/h1-2,8,10,12-13H,3-7H2,(H,20,21)
InChIKeyLCSUPPLORGDEBW-UHFFFAOYSA-N
XLogP3.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid with MolForge

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Related Compounds

2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 80508660
2-[1-(3-bromo-4-cyanophenyl)piperidin-4-yl]acetamide
CID 107276144
1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107275319
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
methyl 2-[1-(3-bromo-4-cyanophenyl)piperidin-2-yl]acetate
CID 107281357
2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107275670
2-[8-(4,6-dimethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608328
2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107275649
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706
4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile
CID 107280588

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 107275569) is 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is N#Cc1ccc(N2C3CCC2CC(CC(=O)O)C3)cc1Br.
What is the InChIKey of 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is LCSUPPLORGDEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-15-8-14(2-1-11(15)9-18)19-12-3-4-13(19)6-10(5-12)7-16(20)21/h1-2,8,10,12-13H,3-7H2,(H,20,21).
What are the key properties of 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 349.23 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 107275569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).