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

C17H23NO2S — CID 45481787

IUPACmethyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2C
InChIInChI=1S/C17H23NO2S/c1-18-12-6-9-15(18)16(17(19)20-2)14(10-12)11-4-7-13(21-3)8-5-11/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3/t12?,14-,15?,16+/m1/s1
InChIKeyNGSZLOCYHZRIMB-UHDQLFAASA-N
MW305.44 g/mol
LogP3.15
Rot. Bonds3

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

methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 45481787) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID45481787
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Namemethyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2C
InChIInChI=1S/C17H23NO2S/c1-18-12-6-9-15(18)16(17(19)20-2)14(10-12)11-4-7-13(21-3)8-5-11/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3/t12?,14-,15?,16+/m1/s1
InChIKeyNGSZLOCYHZRIMB-UHDQLFAASA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ioflupane I-123
CID 3086674
Win 35428
CID 105056
Ioflupane
CID 10048368
Troparil
CID 170832
Iometopane
CID 108220
3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 9952054
Lbt-999
CID 57391708
8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 9881979
methyl (2S,3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44462219
8-(2-Fluoro-ethyl)-3-(4-iodo-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 22896912
8-Methyl-3-(4-thiophen-3-yl-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 11371257
123I-FP-CIT; 123I-Ioflupane; DaTSCAN; Ioflupane (123I);V 09AB03
CID 22896913

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 45481787) is methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2C.
What is the InChIKey of methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NGSZLOCYHZRIMB-UHDQLFAASA-N. The full InChI is InChI=1S/C17H23NO2S/c1-18-12-6-9-15(18)16(17(19)20-2)14(10-12)11-4-7-13(21-3)8-5-11/h4-5,7-8,12,14-16H,6,9-10H2,1-3H3/t12?,14-,15?,16+/m1/s1.
What are the key properties of methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 305.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-8-methyl-3-(4-methylsulfanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 45481787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).