[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide

C22H26BrFN2O2 — CID 69312195

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1cccc(F)c1-c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H25FN2O2.BrH/c1-25(2)16-11-12-17(25)14-18(13-16)27-22(26)24-20-10-6-9-19(23)21(20)15-7-4-3-5-8-15;/h3-10,16-18H,11-14H2,1-2H3;1H/t16-,17+,18?;
InChIKeyNKYPRGFZOKNWAU-IESHXZMMSA-N
MW449.36 g/mol
LogP1.82
Rot. Bonds3

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide (PubChem CID 69312195) has the molecular formula C22H26BrFN2O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
PubChem CID69312195
Molecular FormulaC22H26BrFN2O2
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1cccc(F)c1-c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H25FN2O2.BrH/c1-25(2)16-11-12-17(25)14-18(13-16)27-22(26)24-20-10-6-9-19(23)21(20)15-7-4-3-5-8-15;/h3-10,16-18H,11-14H2,1-2H3;1H/t16-,17+,18?;
InChIKeyNKYPRGFZOKNWAU-IESHXZMMSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate
CID 69313475
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate
CID 11364053
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide
CID 11510412
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 11676473
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate
CID 69313620
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate
CID 69278285
8-azabicyclo[3.2.1]octan-3-ylmethyl N-(3-fluoro-2-phenylphenyl)carbamate
CID 11394093
cyclopentyl N-[2-(aminomethyl)-3-fluorophenyl]carbamate
CID 112738527
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide
CID 69446516
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
CID 3049458
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
CID 69439315
(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide (CID 69312195) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1cccc(F)c1-c1ccccc1)C2.[Br-].
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide?
The InChIKey is NKYPRGFZOKNWAU-IESHXZMMSA-N. The full InChI is InChI=1S/C22H25FN2O2.BrH/c1-25(2)16-11-12-17(25)14-18(13-16)27-22(26)24-20-10-6-9-19(23)21(20)15-7-4-3-5-8-15;/h3-10,16-18H,11-14H2,1-2H3;1H/t16-,17+,18?;.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide has a molecular weight of 449.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide is sourced from PubChem (CID 69312195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).