2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C14H18BrNO2S — CID 79605621

IUPAC2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2Cc1cc(Br)cs1
InChIInChI=1S/C14H18BrNO2S/c15-10-6-13(19-8-10)7-16-11-1-2-12(16)4-9(3-11)5-14(17)18/h6,8-9,11-12H,1-5,7H2,(H,17,18)
InChIKeyVLCOGYRBJVHQJI-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.73
Rot. Bonds4

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

2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79605621) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79605621
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2Cc1cc(Br)cs1
InChIInChI=1S/C14H18BrNO2S/c15-10-6-13(19-8-10)7-16-11-1-2-12(16)4-9(3-11)5-14(17)18/h6,8-9,11-12H,1-5,7H2,(H,17,18)
InChIKeyVLCOGYRBJVHQJI-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79605621) is 2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2Cc1cc(Br)cs1.
What is the InChIKey of 2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is VLCOGYRBJVHQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-10-6-13(19-8-10)7-16-11-1-2-12(16)4-9(3-11)5-14(17)18/h6,8-9,11-12H,1-5,7H2,(H,17,18).
What are the key properties of 2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 344.27 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79605621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).