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

C22H26ClN2O2+ — CID 69313475

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1ccccc1-c1cccc(Cl)c1)C2
InChIInChI=1S/C22H25ClN2O2/c1-25(2)17-10-11-18(25)14-19(13-17)27-22(26)24-21-9-4-3-8-20(21)15-6-5-7-16(23)12-15/h3-9,12,17-19H,10-11,13-14H2,1-2H3/p+1/t17-,18+,19?
InChIKeyRAFKAHUGWMPSEQ-DFNIBXOVSA-O
MW385.92 g/mol
LogP5.33
Rot. Bonds3

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

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate (PubChem CID 69313475) has the molecular formula C22H26ClN2O2+ and a molecular weight of 385.92 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate
PubChem CID69313475
Molecular FormulaC22H26ClN2O2+
Molecular Weight385.92 g/mol
Exact Mass385.17
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1ccccc1-c1cccc(Cl)c1)C2
InChIInChI=1S/C22H25ClN2O2/c1-25(2)17-10-11-18(25)14-19(13-17)27-22(26)24-21-9-4-3-8-20(21)15-6-5-7-16(23)12-15/h3-9,12,17-19H,10-11,13-14H2,1-2H3/p+1/t17-,18+,19?
InChIKeyRAFKAHUGWMPSEQ-DFNIBXOVSA-O
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.33
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

(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
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide
CID 11363720
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide
CID 11510412
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
CID 69312195
(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-thiophen-2-ylphenyl)carbamate bromide
CID 69276024
[(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
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate
CID 69278285
[1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624887
(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-[2-(3-chlorophenyl)phenyl]carbamate?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate (CID 69313475) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1ccccc1-c1cccc(Cl)c1)C2.
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate?
The InChIKey is RAFKAHUGWMPSEQ-DFNIBXOVSA-O. The full InChI is InChI=1S/C22H25ClN2O2/c1-25(2)17-10-11-18(25)14-19(13-17)27-22(26)24-21-9-4-3-8-20(21)15-6-5-7-16(23)12-15/h3-9,12,17-19H,10-11,13-14H2,1-2H3/p+1/t17-,18+,19?.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate has a molecular weight of 385.92 g/mol, XLogP of 5.33, 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-[2-(3-chlorophenyl)phenyl]carbamate is sourced from PubChem (CID 69313475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).