[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate

C16H22FNO3S — CID 91018137

IUPAC[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate
SMILESCN1C2CCC1[C@@H](COS(C)(=O)=O)[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C16H22FNO3S/c1-18-13-7-8-16(18)15(10-21-22(2,19)20)14(9-13)11-3-5-12(17)6-4-11/h3-6,13-16H,7-10H2,1-2H3/t13?,14-,15+,16?/m1/s1
InChIKeyRVOGCSUCDZFZML-FYRZTWFESA-N
MW327.42 g/mol
LogP2.37
Rot. Bonds4

About [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate

[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate (PubChem CID 91018137) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate
PubChem CID91018137
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate
SMILESCN1C2CCC1[C@@H](COS(C)(=O)=O)[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C16H22FNO3S/c1-18-13-7-8-16(18)15(10-21-22(2,19)20)14(9-13)11-3-5-12(17)6-4-11/h3-6,13-16H,7-10H2,1-2H3/t13?,14-,15+,16?/m1/s1
InChIKeyRVOGCSUCDZFZML-FYRZTWFESA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate (CID 91018137) is [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate is CN1C2CCC1[C@@H](COS(C)(=O)=O)[C@@H](c1ccc(F)cc1)C2.
What is the InChIKey of [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate?
The InChIKey is RVOGCSUCDZFZML-FYRZTWFESA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-18-13-7-8-16(18)15(10-21-22(2,19)20)14(9-13)11-3-5-12(17)6-4-11/h3-6,13-16H,7-10H2,1-2H3/t13?,14-,15+,16?/m1/s1.
What are the key properties of [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate?
[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate has a molecular weight of 327.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 91018137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).