tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate

C23H28F6N2O5S — CID 10187779

IUPACtert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC[C@H](C1)C(C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H28F6N2O5S/c1-21(2,3)36-20(33)31-11-13-5-4-6-14(12-31)18(7-13)19(32)30-37(34,35)17-9-15(22(24,25)26)8-16(10-17)23(27,28)29/h8-10,13-14,18H,4-7,11-12H2,1-3H3,(H,30,32)/t13-,14+,18?/m0/s1
InChIKeyMMRUNNKHOFDTEV-BWLUYJDISA-N
MW558.54 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate

tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate (PubChem CID 10187779) has the molecular formula C23H28F6N2O5S and a molecular weight of 558.54 g/mol. Its IUPAC name is tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate
PubChem CID10187779
Molecular FormulaC23H28F6N2O5S
Molecular Weight558.54 g/mol
Exact Mass558.16
IUPAC Nametert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCC[C@H](C1)C(C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H28F6N2O5S/c1-21(2,3)36-20(33)31-11-13-5-4-6-14(12-31)18(7-13)19(32)30-37(34,35)17-9-15(22(24,25)26)8-16(10-17)23(27,28)29/h8-10,13-14,18H,4-7,11-12H2,1-3H3,(H,30,32)/t13-,14+,18?/m0/s1
InChIKeyMMRUNNKHOFDTEV-BWLUYJDISA-N
XLogP5.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate with MolForge

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Related Compounds

(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-methylpiperidine-1-carboxylic acid
CID 141151140
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646578
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (5S,9S)-9-(2-ethoxy-2-oxoethoxy)-3-azabicyclo[3.3.2]decane-3-carboxylate
CID 146663970
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 5-[(2,2,2-trifluoroacetyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 130936375
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate (CID 10187779) is tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H](C1)C(C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate?
The InChIKey is MMRUNNKHOFDTEV-BWLUYJDISA-N. The full InChI is InChI=1S/C23H28F6N2O5S/c1-21(2,3)36-20(33)31-11-13-5-4-6-14(12-31)18(7-13)19(32)30-37(34,35)17-9-15(22(24,25)26)8-16(10-17)23(27,28)29/h8-10,13-14,18H,4-7,11-12H2,1-3H3,(H,30,32)/t13-,14+,18?/m0/s1.
What are the key properties of tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate?
tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate has a molecular weight of 558.54 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-9-[[3,5-bis(trifluoromethyl)phenyl]sulfonylcarbamoyl]-3-azabicyclo[3.3.2]decane-3-carboxylate is sourced from PubChem (CID 10187779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).