tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H37F3N2O3S — CID 169313634

IUPACtert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C25H37F3N2O3S/c1-15(29-34(32)24(5,6)7)19-9-8-10-20(21(19)26)25(27,28)16-13-17-11-12-18(14-16)30(17)22(31)33-23(2,3)4/h8-10,15-18,29H,11-14H2,1-7H3/t15-,16?,17?,18?,34-/m1/s1
InChIKeyRHFCOMUENJMQIG-LINIYLQSSA-N
MW502.64 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169313634) has the molecular formula C25H37F3N2O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169313634
Molecular FormulaC25H37F3N2O3S
Molecular Weight502.64 g/mol
Exact Mass502.25
IUPAC Nametert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC[C@@H](N[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C25H37F3N2O3S/c1-15(29-34(32)24(5,6)7)19-9-8-10-20(21(19)26)25(27,28)16-13-17-11-12-18(14-16)30(17)22(31)33-23(2,3)4/h8-10,15-18,29H,11-14H2,1-7H3/t15-,16?,17?,18?,34-/m1/s1
InChIKeyRHFCOMUENJMQIG-LINIYLQSSA-N
XLogP6.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5R)-3-[[3-(2-aminoethyl)-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170308141
N-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162452444
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113263414
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437
benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 25140694
benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159581380
tert-butyl 3-[(2,6-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961800
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 169313634) is tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C[C@@H](N[S@](=O)C(C)(C)C)c1cccc(C(F)(F)C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RHFCOMUENJMQIG-LINIYLQSSA-N. The full InChI is InChI=1S/C25H37F3N2O3S/c1-15(29-34(32)24(5,6)7)19-9-8-10-20(21(19)26)25(27,28)16-13-17-11-12-18(14-16)30(17)22(31)33-23(2,3)4/h8-10,15-18,29H,11-14H2,1-7H3/t15-,16?,17?,18?,34-/m1/s1.
What are the key properties of tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169313634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).