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

C16H21NO3 — CID 11119313

IUPACmethyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H](O)[C@@H](C[C@H]1c1ccccc1)N2C
InChIInChI=1S/C16H21NO3/c1-17-12-8-11(10-6-4-3-5-7-10)15(16(19)20-2)13(17)9-14(12)18/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12+,13+,14-,15-/m0/s1
InChIKeyLIYDQJCDMBBSPX-QRTUWBSPSA-N
MW275.35 g/mol
LogP1.40
Rot. Bonds2

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

methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11119313) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID11119313
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H](O)[C@@H](C[C@H]1c1ccccc1)N2C
InChIInChI=1S/C16H21NO3/c1-17-12-8-11(10-6-4-3-5-7-10)15(16(19)20-2)13(17)9-14(12)18/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12+,13+,14-,15-/m0/s1
InChIKeyLIYDQJCDMBBSPX-QRTUWBSPSA-N
XLogP1.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-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 (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 100975133
methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446780
methyl 6-(methoxymethoxy)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446791
methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 18756318
2,3-dihydroxybutanedioic acid;methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21124918
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717275
methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59077215
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
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 (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 11119313) is methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-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]1c1ccccc1)N2C.
What is the InChIKey of methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is LIYDQJCDMBBSPX-QRTUWBSPSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-12-8-11(10-6-4-3-5-7-10)15(16(19)20-2)13(17)9-14(12)18/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12+,13+,14-,15-/m0/s1.
What are the key properties of methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.40, 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,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11119313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).