[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate

C23H27ClFN2O2+ — CID 69316039

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate
SMILESC[N+]1(C)[C@@H]2CCC[C@@]1(COC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1)CC2
InChIInChI=1S/C23H26ClFN2O2/c1-27(2)19-7-4-11-23(27,12-10-19)15-29-22(28)26-21-9-8-18(25)14-20(21)16-5-3-6-17(24)13-16/h3,5-6,8-9,13-14,19H,4,7,10-12,15H2,1-2H3/p+1/t19-,23+/m1/s1
InChIKeyJDMKWKMZWWLMMQ-XXBNENTESA-O
MW417.93 g/mol
LogP5.86
Rot. Bonds4

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate (PubChem CID 69316039) has the molecular formula C23H27ClFN2O2+ and a molecular weight of 417.93 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate
PubChem CID69316039
Molecular FormulaC23H27ClFN2O2+
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate
SMILESC[N+]1(C)[C@@H]2CCC[C@@]1(COC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1)CC2
InChIInChI=1S/C23H26ClFN2O2/c1-27(2)19-7-4-11-23(27,12-10-19)15-29-22(28)26-21-9-8-18(25)14-20(21)16-5-3-6-17(24)13-16/h3,5-6,8-9,13-14,19H,4,7,10-12,15H2,1-2H3/p+1/t19-,23+/m1/s1
InChIKeyJDMKWKMZWWLMMQ-XXBNENTESA-O
XLogP5.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.86
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-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate
CID 69312244
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide
CID 11363720
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate
CID 69316322
(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-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide
CID 11364052
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate
CID 69313620
1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 69316171
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate
CID 69313475
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-fluorophenyl)-4-(hydroxymethyl)phenyl]carbamate
CID 121425540
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate
CID 121425433
N-[2-[4-(3-chlorophenoxy)-3-sulfamoylphenyl]-4-fluorophenyl]acetamide
CID 176652448

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate (CID 69316039) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate is C[N+]1(C)[C@@H]2CCC[C@@]1(COC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1)CC2.
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate?
The InChIKey is JDMKWKMZWWLMMQ-XXBNENTESA-O. The full InChI is InChI=1S/C23H26ClFN2O2/c1-27(2)19-7-4-11-23(27,12-10-19)15-29-22(28)26-21-9-8-18(25)14-20(21)16-5-3-6-17(24)13-16/h3,5-6,8-9,13-14,19H,4,7,10-12,15H2,1-2H3/p+1/t19-,23+/m1/s1.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate has a molecular weight of 417.93 g/mol, XLogP of 5.86, 4 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-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 69316039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).