[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

C12H18N4O7S — CID 148647921

IUPAC[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESCC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(=O)NOC[C@@H]1CCN1
InChIInChI=1S/C12H18N4O7S/c1-7-4-9-5-15(12(18)16(9)23-24(19,20)21)10(7)11(17)14-22-6-8-2-3-13-8/h4,8-10,13H,2-3,5-6H2,1H3,(H,14,17)(H,19,20,21)/t8-,9+,10-/m0/s1
InChIKeyNLIJHGLWBHKWFW-AEJSXWLSSA-N
MW362.36 g/mol
LogP-1.43
Rot. Bonds6

About [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (PubChem CID 148647921) has the molecular formula C12H18N4O7S and a molecular weight of 362.36 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
PubChem CID148647921
Molecular FormulaC12H18N4O7S
Molecular Weight362.36 g/mol
Exact Mass362.09
IUPAC Name[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESCC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(=O)NOC[C@@H]1CCN1
InChIInChI=1S/C12H18N4O7S/c1-7-4-9-5-15(12(18)16(9)23-24(19,20)21)10(7)11(17)14-22-6-8-2-3-13-8/h4,8-10,13H,2-3,5-6H2,1H3,(H,14,17)(H,19,20,21)/t8-,9+,10-/m0/s1
InChIKeyNLIJHGLWBHKWFW-AEJSXWLSSA-N
XLogP-1.43
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150771071
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150842831
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134352824
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[(5-oxopyrrolidin-2-yl)methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134348022
lithium 2-[[(2S,5R)-2-(cyclopropylmethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 175759453
[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 123412641
[(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 172807597
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172676096
sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172692950
(2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
CID 151729167
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407566

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (CID 148647921) is [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(=O)NOC[C@@H]1CCN1.
What is the InChIKey of [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The InChIKey is NLIJHGLWBHKWFW-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H18N4O7S/c1-7-4-9-5-15(12(18)16(9)23-24(19,20)21)10(7)11(17)14-22-6-8-2-3-13-8/h4,8-10,13H,2-3,5-6H2,1H3,(H,14,17)(H,19,20,21)/t8-,9+,10-/m0/s1.
What are the key properties of [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate has a molecular weight of 362.36 g/mol, XLogP of -1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 148647921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).