methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate

C13H21N3O8S — CID 154606546

IUPACmethyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C13H21N3O8S/c1-13(2,11(18)22-3)7-23-25(20,21)24-16-8-4-5-9(10(14)17)15(6-8)12(16)19/h8-9H,4-7H2,1-3H3,(H2,14,17)
InChIKeySSRUZTMIIMXDFS-UHFFFAOYSA-N
MW379.39 g/mol
LogP-0.87
Rot. Bonds7

About methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate

methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate (PubChem CID 154606546) has the molecular formula C13H21N3O8S and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
PubChem CID154606546
Molecular FormulaC13H21N3O8S
Molecular Weight379.39 g/mol
Exact Mass379.10
IUPAC Namemethyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O
InChIInChI=1S/C13H21N3O8S/c1-13(2,11(18)22-3)7-23-25(20,21)24-16-8-4-5-9(10(14)17)15(6-8)12(16)19/h8-9H,4-7H2,1-3H3,(H2,14,17)
InChIKeySSRUZTMIIMXDFS-UHFFFAOYSA-N
XLogP-0.87
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate with MolForge

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Related Compounds

tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoic acid
CID 155102943
butyl 3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 135339047
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
2-methoxyethyl 5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentanoate
CID 154606549
2-methoxyethyl 2,2-dimethyl-3-[[7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]propanoate
CID 154606576
ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate
CID 170205803
[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] benzoate
CID 135339035
[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] benzoate
CID 135339096
ethyl 4-[[(2S,5S)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 146508252
[3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate
CID 154606544
[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate
CID 142470080

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate (CID 154606546) is methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CCC2C(N)=O.
What is the InChIKey of methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate?
The InChIKey is SSRUZTMIIMXDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O8S/c1-13(2,11(18)22-3)7-23-25(20,21)24-16-8-4-5-9(10(14)17)15(6-8)12(16)19/h8-9H,4-7H2,1-3H3,(H2,14,17).
What are the key properties of methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate?
methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate has a molecular weight of 379.39 g/mol, XLogP of -0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 154606546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).