[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate

C8H13N3O6S — CID 147350837

IUPAC[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
SMILESCOS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C8H13N3O6S/c1-16-18(14,15)17-11-5-2-3-6(7(9)12)10(4-5)8(11)13/h5-6H,2-4H2,1H3,(H2,9,12)/t5-,6+/m1/s1
InChIKeyPUIMHGOXMVRGDV-RITPCOANSA-N
MW279.27 g/mol
LogP-1.44
Rot. Bonds4

About [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate

[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate (PubChem CID 147350837) has the molecular formula C8H13N3O6S and a molecular weight of 279.27 g/mol. Its IUPAC name is [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
PubChem CID147350837
Molecular FormulaC8H13N3O6S
Molecular Weight279.27 g/mol
Exact Mass279.05
IUPAC Name[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
SMILESCOS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C8H13N3O6S/c1-16-18(14,15)17-11-5-2-3-6(7(9)12)10(4-5)8(11)13/h5-6H,2-4H2,1H3,(H2,9,12)/t5-,6+/m1/s1
InChIKeyPUIMHGOXMVRGDV-RITPCOANSA-N
XLogP-1.44
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate with MolForge

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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
tert-butyl 3-[[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropanoate
CID 137436571
(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 87319456
[3-acetyloxy-4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2-methylbutyl] acetate
CID 175763796
2-methoxyethyl 5-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-4,4-dimethylpentanoate
CID 154606549
(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) (3,5,5-trimethyl-2-oxooxolan-3-yl)methyl sulfate
CID 163404180
[(2S)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] (3-methyl-2-oxooxolan-3-yl)methyl sulfate
CID 170205507
ethyl 1-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxymethyl]cyclopentane-1-carboxylate
CID 154606552
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate?
The IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate (CID 147350837) is [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate.
What is the SMILES notation for [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate?
The canonical SMILES for [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate is COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O.
What is the InChIKey of [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate?
The InChIKey is PUIMHGOXMVRGDV-RITPCOANSA-N. The full InChI is InChI=1S/C8H13N3O6S/c1-16-18(14,15)17-11-5-2-3-6(7(9)12)10(4-5)8(11)13/h5-6H,2-4H2,1H3,(H2,9,12)/t5-,6+/m1/s1.
What are the key properties of [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate?
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate has a molecular weight of 279.27 g/mol, XLogP of -1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate is sourced from PubChem (CID 147350837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).