(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C14H25F3N4O4SSi — CID 167432366

IUPAC(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCC(C)(C)[Si](C)(C)ON1C(=O)N2C[C@H]1CC[C@H]2/C(N)=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H25F3N4O4SSi/c1-13(2,3)27(4,5)25-21-9-6-7-10(20(8-9)12(21)22)11(18)19-26(23,24)14(15,16)17/h9-10H,6-8H2,1-5H3,(H2,18,19)/t9-,10+/m1/s1
InChIKeyLNLXCDCIKBFCCZ-ZJUUUORDSA-N
MW430.53 g/mol
LogP2.40
Rot. Bonds4

About (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432366) has the molecular formula C14H25F3N4O4SSi and a molecular weight of 430.53 g/mol. Its IUPAC name is (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432366
Molecular FormulaC14H25F3N4O4SSi
Molecular Weight430.53 g/mol
Exact Mass430.13
IUPAC Name(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCC(C)(C)[Si](C)(C)ON1C(=O)N2C[C@H]1CC[C@H]2/C(N)=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H25F3N4O4SSi/c1-13(2,3)27(4,5)25-21-9-6-7-10(20(8-9)12(21)22)11(18)19-26(23,24)14(15,16)17/h9-10H,6-8H2,1-5H3,(H2,18,19)/t9-,10+/m1/s1
InChIKeyLNLXCDCIKBFCCZ-ZJUUUORDSA-N
XLogP2.40
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432330
[(2S,5R)-7-oxo-2-[(Z)-N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441261
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172759860
(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172826444
[7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229782

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432366) is (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is CC(C)(C)[Si](C)(C)ON1C(=O)N2C[C@H]1CC[C@H]2/C(N)=N/S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is LNLXCDCIKBFCCZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H25F3N4O4SSi/c1-13(2,3)27(4,5)25-21-9-6-7-10(20(8-9)12(21)22)11(18)19-26(23,24)14(15,16)17/h9-10H,6-8H2,1-5H3,(H2,18,19)/t9-,10+/m1/s1.
What are the key properties of (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 430.53 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).