[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid

C18H18BrFN2O2S — CID 138679999

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid
SMILESO=C(O)N(c1ccc(F)cc1-c1sccc1Br)[C@H]1CN2CCC1CC2
InChIInChI=1S/C18H18BrFN2O2S/c19-14-5-8-25-17(14)13-9-12(20)1-2-15(13)22(18(23)24)16-10-21-6-3-11(16)4-7-21/h1-2,5,8-9,11,16H,3-4,6-7,10H2,(H,23,24)/t16-/m0/s1
InChIKeyPIAYMKBKOBRJPS-INIZCTEOSA-N
MW425.32 g/mol
LogP4.90
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid (PubChem CID 138679999) has the molecular formula C18H18BrFN2O2S and a molecular weight of 425.32 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid
PubChem CID138679999
Molecular FormulaC18H18BrFN2O2S
Molecular Weight425.32 g/mol
Exact Mass424.03
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid
SMILESO=C(O)N(c1ccc(F)cc1-c1sccc1Br)[C@H]1CN2CCC1CC2
InChIInChI=1S/C18H18BrFN2O2S/c19-14-5-8-25-17(14)13-9-12(20)1-2-15(13)22(18(23)24)16-10-21-6-3-11(16)4-7-21/h1-2,5,8-9,11,16H,3-4,6-7,10H2,(H,23,24)/t16-/m0/s1
InChIKeyPIAYMKBKOBRJPS-INIZCTEOSA-N
XLogP4.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid (CID 138679999) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid is O=C(O)N(c1ccc(F)cc1-c1sccc1Br)[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid?
The InChIKey is PIAYMKBKOBRJPS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18BrFN2O2S/c19-14-5-8-25-17(14)13-9-12(20)1-2-15(13)22(18(23)24)16-10-21-6-3-11(16)4-7-21/h1-2,5,8-9,11,16H,3-4,6-7,10H2,(H,23,24)/t16-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid has a molecular weight of 425.32 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid is sourced from PubChem (CID 138679999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).