[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate

C19H20BrFN2O2S — CID 69278050

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate
SMILESO=C(O[C@H]1CN2CCC1CC2)N(Cc1ccc(Br)s1)c1ccccc1F
InChIInChI=1S/C19H20BrFN2O2S/c20-18-6-5-14(26-18)11-23(16-4-2-1-3-15(16)21)19(24)25-17-12-22-9-7-13(17)8-10-22/h1-6,13,17H,7-12H2/t17-/m0/s1
InChIKeyGAKRESBXMVNZCN-KRWDZBQOSA-N
MW439.35 g/mol
LogP4.89
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate (PubChem CID 69278050) has the molecular formula C19H20BrFN2O2S and a molecular weight of 439.35 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate
PubChem CID69278050
Molecular FormulaC19H20BrFN2O2S
Molecular Weight439.35 g/mol
Exact Mass438.04
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate
SMILESO=C(O[C@H]1CN2CCC1CC2)N(Cc1ccc(Br)s1)c1ccccc1F
InChIInChI=1S/C19H20BrFN2O2S/c20-18-6-5-14(26-18)11-23(16-4-2-1-3-15(16)21)19(24)25-17-12-22-9-7-13(17)8-10-22/h1-6,13,17H,7-12H2/t17-/m0/s1
InChIKeyGAKRESBXMVNZCN-KRWDZBQOSA-N
XLogP4.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid
CID 134246974
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-ethylthiophen-2-yl)methyl]-N-(3-fluorophenyl)carbamate;hydrochloride
CID 141254165
(2S)-1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90203262
1-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]piperidine-2-carboxylic acid
CID 90203295
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid
CID 134247100
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxycyclohexa-1,3-dien-1-yl]ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]thiophene-2-carboxylate
CID 163973318
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-ethyl-N-phenylcarbamate
CID 118563722
5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]ethyl]thiophene-2-carboxylic acid
CID 118116454
1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
CID 10158758
methyl 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoate
CID 90193361
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate
CID 69277352
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-chlorophenyl)-N-[(2,3,4-trifluorophenyl)methyl]carbamate
CID 147878161

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate (CID 69278050) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate is O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccc(Br)s1)c1ccccc1F.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate?
The InChIKey is GAKRESBXMVNZCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BrFN2O2S/c20-18-6-5-14(26-18)11-23(16-4-2-1-3-15(16)21)19(24)25-17-12-22-9-7-13(17)8-10-22/h1-6,13,17H,7-12H2/t17-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate has a molecular weight of 439.35 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-(2-fluorophenyl)carbamate is sourced from PubChem (CID 69278050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).