methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H19Cl2NO2 — CID 71752056

IUPACmethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES[2H]C([2H])([2H])N1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10-,11+,14+,15-/m0/s1/i1D3
InChIKeyAMIHUYQKNJHXPT-IQXUJRCUSA-N
MW331.26 g/mol
LogP3.73
Rot. Bonds3

About methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71752056) has the molecular formula C16H19Cl2NO2 and a molecular weight of 331.26 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID71752056
Molecular FormulaC16H19Cl2NO2
Molecular Weight331.26 g/mol
Exact Mass330.10
IUPAC Namemethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES[2H]C([2H])([2H])N1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10-,11+,14+,15-/m0/s1/i1D3
InChIKeyAMIHUYQKNJHXPT-IQXUJRCUSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10244732
methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11291731
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
(2S,3R)-3-(3,4-dichlorophenyl)-N-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 11959202
methyl (2R,5S,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877879
methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10991537
methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101064732
methyl (1R,2S,3S,5S)-3-(3,4-diiodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 11387256
methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919717
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 71752056) is methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is [2H]C([2H])([2H])N1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is AMIHUYQKNJHXPT-IQXUJRCUSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10-,11+,14+,15-/m0/s1/i1D3.
What are the key properties of methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 331.26 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71752056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).