methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C16H21NO2S — CID 45481775

IUPACmethyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2
InChIInChI=1S/C16H21NO2S/c1-19-16(18)15-13(9-11-5-8-14(15)17-11)10-3-6-12(20-2)7-4-10/h3-4,6-7,11,13-15,17H,5,8-9H2,1-2H3/t11?,13-,14?,15+/m1/s1
InChIKeyYDNOASAJYGOBQG-CPWXKJDLSA-N
MW291.42 g/mol
LogP2.81
Rot. Bonds3

About methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 45481775) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID45481775
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Namemethyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2
InChIInChI=1S/C16H21NO2S/c1-19-16(18)15-13(9-11-5-8-14(15)17-11)10-3-6-12(20-2)7-4-10/h3-4,6-7,11,13-15,17H,5,8-9H2,1-2H3/t11?,13-,14?,15+/m1/s1
InChIKeyYDNOASAJYGOBQG-CPWXKJDLSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

3-p-Tolyl-8-aza-bicyclo[3.2.1]octane
CID 10106631
(-)-2beta-Carbomethoxy-3beta-(4-iodophenyl)nortropane
CID 5141361
3-[4-((Z)-2-Iodo-vinyl)-phenyl]-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 10363398
8-Methyl-3-(4-thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 11371257
methyl 3-(4-iodophenyl)-(2S,3S)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14930273
(R)-3-(4-Ethyl-3-iodo-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 22977887
3-(4-Isopropenyl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44295744
3-(4-Ethyl-3-iodo-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44295745
3-(4-Ethyl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44295761
8-Methyl-3-(4-thiophen-2-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44389452
Methyl 8-methyl-3-(4-(thiophen-3-yl)phenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46226540
methyl (2S,3S,5R)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71093938

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 45481775) is methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2.
What is the InChIKey of methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YDNOASAJYGOBQG-CPWXKJDLSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-19-16(18)15-13(9-11-5-8-14(15)17-11)10-3-6-12(20-2)7-4-10/h3-4,6-7,11,13-15,17H,5,8-9H2,1-2H3/t11?,13-,14?,15+/m1/s1.
What are the key properties of methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 291.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 45481775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).