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

C16H27N3O8S — CID 137436571

IUPACtert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C(N)=O
InChIInChI=1S/C16H27N3O8S/c1-15(2,3)26-13(21)16(4,5)9-25-28(23,24)27-19-10-6-7-11(12(17)20)18(8-10)14(19)22/h10-11H,6-9H2,1-5H3,(H2,17,20)/t10?,11-/m0/s1
InChIKeyLMTOFKAKDQMEOH-DTIOYNMSSA-N
MW421.47 g/mol
LogP0.30
Rot. Bonds7

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

tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate (PubChem CID 137436571) has the molecular formula C16H27N3O8S and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
PubChem CID137436571
Molecular FormulaC16H27N3O8S
Molecular Weight421.47 g/mol
Exact Mass421.15
IUPAC Nametert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C(N)=O
InChIInChI=1S/C16H27N3O8S/c1-15(2,3)26-13(21)16(4,5)9-25-28(23,24)27-19-10-6-7-11(12(17)20)18(8-10)14(19)22/h10-11H,6-9H2,1-5H3,(H2,17,20)/t10?,11-/m0/s1
InChIKeyLMTOFKAKDQMEOH-DTIOYNMSSA-N
XLogP0.30
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
CID 154606546
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
ethyl 5-[[(5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentanoate
CID 170205803
[(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
[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
[5-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-4,4-dimethylpentyl] benzoate
CID 142470080
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
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
CID 137436576
[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
CID 170205507

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate (CID 137436571) is tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate is CC(C)(C)OC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2CC1CC[C@H]2C(N)=O.
What is the InChIKey of tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?
The InChIKey is LMTOFKAKDQMEOH-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H27N3O8S/c1-15(2,3)26-13(21)16(4,5)9-25-28(23,24)27-19-10-6-7-11(12(17)20)18(8-10)14(19)22/h10-11H,6-9H2,1-5H3,(H2,17,20)/t10?,11-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate?
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate has a molecular weight of 421.47 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 137436571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).