bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C16H20F6N4O6S — CID 162690534

IUPACbis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2CC(CCC2CC(F)(F)F)N1OS(=O)(=O)ON1C(=O)N2CC1CCC2CC(F)(F)F
InChIInChI=1S/C16H20F6N4O6S/c17-15(18,19)5-9-1-3-11-7-23(9)13(27)25(11)31-33(29,30)32-26-12-4-2-10(6-16(20,21)22)24(8-12)14(26)28/h9-12H,1-8H2
InChIKeyBPRRSLCBPHPJPX-UHFFFAOYSA-N
MW510.41 g/mol
LogP2.54
Rot. Bonds6

About bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 162690534) has the molecular formula C16H20F6N4O6S and a molecular weight of 510.41 g/mol. Its IUPAC name is bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namebis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID162690534
Molecular FormulaC16H20F6N4O6S
Molecular Weight510.41 g/mol
Exact Mass510.10
IUPAC Namebis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2CC(CCC2CC(F)(F)F)N1OS(=O)(=O)ON1C(=O)N2CC1CCC2CC(F)(F)F
InChIInChI=1S/C16H20F6N4O6S/c17-15(18,19)5-9-1-3-11-7-23(9)13(27)25(11)31-33(29,30)32-26-12-4-2-10(6-16(20,21)22)24(8-12)14(26)28/h9-12H,1-8H2
InChIKeyBPRRSLCBPHPJPX-UHFFFAOYSA-N
XLogP2.54
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate with MolForge

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Related Compounds

[7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
sodium [(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159050913
sodium [(2S,5R)-7-oxo-2-(triazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 155539665
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759
3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoic acid
CID 155102943
methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate
CID 150550653
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
CID 154606546
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
[(2R,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86694032
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986

Frequently Asked Questions

What is the IUPAC name of bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 162690534) is bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2CC(CCC2CC(F)(F)F)N1OS(=O)(=O)ON1C(=O)N2CC1CCC2CC(F)(F)F.
What is the InChIKey of bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is BPRRSLCBPHPJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6N4O6S/c17-15(18,19)5-9-1-3-11-7-23(9)13(27)25(11)31-33(29,30)32-26-12-4-2-10(6-16(20,21)22)24(8-12)14(26)28/h9-12H,1-8H2.
What are the key properties of bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 510.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 162690534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).