methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C23H25Cl2NO3 — CID 22419104

IUPACmethyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC2CCC1N2C
InChIInChI=1S/C23H25Cl2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3
InChIKeyXTEKMJCKVNQZRJ-UHFFFAOYSA-N
MW434.36 g/mol
LogP5.12
Rot. Bonds5

About methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22419104) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22419104
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Namemethyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC2CCC1N2C
InChIInChI=1S/C23H25Cl2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3
InChIKeyXTEKMJCKVNQZRJ-UHFFFAOYSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

(-)-Cocaine hydrochloride
CID 656832
3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid cyclopropyl ester
CID 22896842
[(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10359867
[(2S)-1-fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10593212
Methyl (1S,2S,3S,5R)-3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylate
CID 190851
3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
CID 9924939
3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid phenyl ester
CID 10450883
1-{2-[Bis(4-chlorophenyl)methoxy]ethyl}-3-piperidinecarboxylic acid hydrochloride
CID 14306372
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 18756317
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid benzyl ester
CID 44278926
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid phenethyl ester
CID 44279067
(2R,3S)-ethyl 3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 44330392

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22419104) is methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC2CCC1N2C.
What is the InChIKey of methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XTEKMJCKVNQZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3.
What are the key properties of methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 434.36 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22419104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).