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

C16H19BrClNO2 — CID 11291731

IUPACmethyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(Br)c(Cl)c2)CC2CCC1N2C
InChIInChI=1S/C16H19BrClNO2/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
InChIKeyCKYZQAZVIFDTJK-UHFFFAOYSA-N
MW372.69 g/mol
LogP3.84
Rot. Bonds2

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

methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11291731) has the molecular formula C16H19BrClNO2 and a molecular weight of 372.69 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID11291731
Molecular FormulaC16H19BrClNO2
Molecular Weight372.69 g/mol
Exact Mass371.03
IUPAC Namemethyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(Br)c(Cl)c2)CC2CCC1N2C
InChIInChI=1S/C16H19BrClNO2/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
InChIKeyCKYZQAZVIFDTJK-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.69
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-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 (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71752056
methyl (1R,2R,3S,5S)-3-(3-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11724666
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 (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919717
methyl (2S,5R)-8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919798

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 11291731) is methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(Br)c(Cl)c2)CC2CCC1N2C.
What is the InChIKey of methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is CKYZQAZVIFDTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNO2/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.
What are the key properties of methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 372.69 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11291731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).