tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate

C23H32FNO5S — CID 140765532

IUPACtert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2C3CCC2CC(OS(C)(=O)=O)C3)cc1F
InChIInChI=1S/C23H32FNO5S/c1-23(2,3)29-22(26)20-12-19(14-5-6-14)15(9-21(20)24)13-25-16-7-8-17(25)11-18(10-16)30-31(4,27)28/h9,12,14,16-18H,5-8,10-11,13H2,1-4H3
InChIKeyPYCSDXWZPFSSQL-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate

tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate (PubChem CID 140765532) has the molecular formula C23H32FNO5S and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate
PubChem CID140765532
Molecular FormulaC23H32FNO5S
Molecular Weight453.58 g/mol
Exact Mass453.20
IUPAC Nametert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2C3CCC2CC(OS(C)(=O)=O)C3)cc1F
InChIInChI=1S/C23H32FNO5S/c1-23(2,3)29-22(26)20-12-19(14-5-6-14)15(9-21(20)24)13-25-16-7-8-17(25)11-18(10-16)30-31(4,27)28/h9,12,14,16-18H,5-8,10-11,13H2,1-4H3
InChIKeyPYCSDXWZPFSSQL-UHFFFAOYSA-N
XLogP4.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate 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

tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118110666
4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118353624
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120583
4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034
benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate
CID 144850828
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzamide
CID 118359733
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate
CID 146461988
[[5-cyclopropyl-4-[[3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoyl]-cyclopropylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450884
tert-butyl 4-[[4-[(3Z,5E)-7-chloro-5-fluoro-2-methylidenehepta-3,5-dienoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120674
tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate
CID 153455067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate (CID 140765532) is tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2C3CCC2CC(OS(C)(=O)=O)C3)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate?
The InChIKey is PYCSDXWZPFSSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO5S/c1-23(2,3)29-22(26)20-12-19(14-5-6-14)15(9-21(20)24)13-25-16-7-8-17(25)11-18(10-16)30-31(4,27)28/h9,12,14,16-18H,5-8,10-11,13H2,1-4H3.
What are the key properties of tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate?
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate has a molecular weight of 453.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate is sourced from PubChem (CID 140765532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).