2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C15H20BrNO2S — CID 79606546

IUPAC2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(c1ccc(Br)s1)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C15H20BrNO2S/c1-9(13-4-5-14(16)20-13)17-11-2-3-12(17)7-10(6-11)8-15(18)19/h4-5,9-12H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyQUUGQHJSRIWTMI-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.29
Rot. Bonds4

About 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79606546) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79606546
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(c1ccc(Br)s1)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C15H20BrNO2S/c1-9(13-4-5-14(16)20-13)17-11-2-3-12(17)7-10(6-11)8-15(18)19/h4-5,9-12H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyQUUGQHJSRIWTMI-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79606546) is 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is CC(c1ccc(Br)s1)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is QUUGQHJSRIWTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c1-9(13-4-5-14(16)20-13)17-11-2-3-12(17)7-10(6-11)8-15(18)19/h4-5,9-12H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 358.30 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79606546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).