[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide

C21H25BrF2N2O2S — CID 11720075

IUPAC[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccc(F)cc1F)c1cccs1)C2.[Br-]
InChIInChI=1S/C21H25F2N2O2S.BrH/c1-25(2)16-7-8-17(25)12-18(11-16)27-21(26)24(20-4-3-9-28-20)13-14-5-6-15(22)10-19(14)23;/h3-6,9-10,16-18H,7-8,11-13H2,1-2H3;1H/q+1;/p-1/t16-,17+,18?;
InChIKeyZNJZCKBOWWOMQL-IESHXZMMSA-M
MW487.41 g/mol
LogP1.94
Rot. Bonds4

About [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide

[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide (PubChem CID 11720075) has the molecular formula C21H25BrF2N2O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide.

Molecular Properties

Compound Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
PubChem CID11720075
Molecular FormulaC21H25BrF2N2O2S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccc(F)cc1F)c1cccs1)C2.[Br-]
InChIInChI=1S/C21H25F2N2O2S.BrH/c1-25(2)16-7-8-17(25)12-18(11-16)27-21(26)24(20-4-3-9-28-20)13-14-5-6-15(22)10-19(14)23;/h3-6,9-10,16-18H,7-8,11-13H2,1-2H3;1H/q+1;/p-1/t16-,17+,18?;
InChIKeyZNJZCKBOWWOMQL-IESHXZMMSA-M
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
CID 69439315
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate
CID 69443013
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide
CID 69446516
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
CID 87836038
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 69276024
3-bromo-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]thiophene-2-carboxamide
CID 55761445
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
CID 3049458
2-bromo-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]acetamide
CID 63679516
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 112816240
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
CID 69312195
3-amino-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]butanamide
CID 54870409

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide?
The IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide (CID 11720075) is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide.
What is the SMILES notation for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide?
The canonical SMILES for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccc(F)cc1F)c1cccs1)C2.[Br-].
What is the InChIKey of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide?
The InChIKey is ZNJZCKBOWWOMQL-IESHXZMMSA-M. The full InChI is InChI=1S/C21H25F2N2O2S.BrH/c1-25(2)16-7-8-17(25)12-18(11-16)27-21(26)24(20-4-3-9-28-20)13-14-5-6-15(22)10-19(14)23;/h3-6,9-10,16-18H,7-8,11-13H2,1-2H3;1H/q+1;/p-1/t16-,17+,18?;.
What are the key properties of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide?
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide has a molecular weight of 487.41 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide is sourced from PubChem (CID 11720075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).