methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H23NO3 — CID 100975133

IUPACmethyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H](O)[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIInChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)12-8-13-15(19)9-14(18(13)2)16(12)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13-,14+,15-,16-/m0/s1
InChIKeyVSTISFQVOXBLDI-QMHWVQJVSA-N
MW289.38 g/mol
LogP1.71
Rot. Bonds2

About methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 100975133) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID100975133
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H](O)[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIInChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)12-8-13-15(19)9-14(18(13)2)16(12)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13-,14+,15-,16-/m0/s1
InChIKeyVSTISFQVOXBLDI-QMHWVQJVSA-N
XLogP1.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-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

methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446780
methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11119313
methyl (1R,2R,3R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10573253
methyl 8-(3-fluoropropyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18714484
methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10644879
methyl 6-(methoxymethoxy)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446791
CID 10232220
CID 10232220
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 (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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 100975133) is methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@H](O)[C@H](C[C@H]1c1ccc(C)cc1)N2C.
What is the InChIKey of methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VSTISFQVOXBLDI-QMHWVQJVSA-N. The full InChI is InChI=1S/C17H23NO3/c1-10-4-6-11(7-5-10)12-8-13-15(19)9-14(18(13)2)16(12)17(20)21-3/h4-7,12-16,19H,8-9H2,1-3H3/t12-,13-,14+,15-,16-/m0/s1.
What are the key properties of methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 100975133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).