[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide

C12H22N4O7S — CID 145418795

IUPAC[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide
SMILESO=C1N2CCC[C@H](C2)N1OS(=O)(=O)O.O=CNOC[C@@H]1CCCN1
InChIInChI=1S/C6H10N2O5S.C6H12N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-10-4-6-2-1-3-7-6/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9)/t5-;6-/m10/s1
InChIKeyJVWZSDMEUPCRDW-KYFASFCSSA-N
MW366.40 g/mol
LogP-0.96
Rot. Bonds6

About [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide

[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide (PubChem CID 145418795) has the molecular formula C12H22N4O7S and a molecular weight of 366.40 g/mol. Its IUPAC name is [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide.

Molecular Properties

Compound Name[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide
PubChem CID145418795
Molecular FormulaC12H22N4O7S
Molecular Weight366.40 g/mol
Exact Mass366.12
IUPAC Name[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide
SMILESO=C1N2CCC[C@H](C2)N1OS(=O)(=O)O.O=CNOC[C@@H]1CCCN1
InChIInChI=1S/C6H10N2O5S.C6H12N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-10-4-6-2-1-3-7-6/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9)/t5-;6-/m10/s1
InChIKeyJVWZSDMEUPCRDW-KYFASFCSSA-N
XLogP-0.96
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

Antibacterial agent 37
CID 73213409
[(2S,5R)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73386862
[(2S,5R)-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89765230
[(4R,6S)-6-[[[(4S)-azepan-4-yl]amino]-hydroxymethyl]-2-oxo-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
CID 89791848
[(2S)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90065739
[(2S)-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228529
[(2S)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 117997782
[7-Oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123593232
[7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141450535
[7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141450536
ethane;6-hydroxysulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;N-[(4-methylpyrrolidin-2-yl)methoxy]formamide
CID 142418305
N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144582171

Frequently Asked Questions

What is the IUPAC name of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide?
The IUPAC name of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide (CID 145418795) is [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide.
What is the SMILES notation for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide?
The canonical SMILES for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide is O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O.O=CNOC[C@@H]1CCCN1.
What is the InChIKey of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide?
The InChIKey is JVWZSDMEUPCRDW-KYFASFCSSA-N. The full InChI is InChI=1S/C6H10N2O5S.C6H12N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-10-4-6-2-1-3-7-6/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9)/t5-;6-/m10/s1.
What are the key properties of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide?
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide has a molecular weight of 366.40 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide is sourced from PubChem (CID 145418795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).