[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H21N5O7S — CID 172825730

IUPAC[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)COC1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H21N5O7S/c14-12(16-11(19)7-24-9-3-4-15-5-9)10-2-1-8-6-17(10)13(20)18(8)25-26(21,22)23/h8-10,15H,1-7H2,(H2,14,16,19)(H,21,22,23)/t8-,9?,10+/m1/s1
InChIKeyUVIRHHCNTLDNBN-FIBVVXLUSA-N
MW391.41 g/mol
LogP-1.75
Rot. Bonds6

About [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172825730) has the molecular formula C13H21N5O7S and a molecular weight of 391.41 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172825730
Molecular FormulaC13H21N5O7S
Molecular Weight391.41 g/mol
Exact Mass391.12
IUPAC Name[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)COC1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H21N5O7S/c14-12(16-11(19)7-24-9-3-4-15-5-9)10-2-1-8-6-17(10)13(20)18(8)25-26(21,22)23/h8-10,15H,1-7H2,(H2,14,16,19)(H,21,22,23)/t8-,9?,10+/m1/s1
InChIKeyUVIRHHCNTLDNBN-FIBVVXLUSA-N
XLogP-1.75
TPSA163.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-7-oxo-2-[N'-(2-piperidin-4-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172787808
[(2S,5R)-7-oxo-2-[N'-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519370
[(2S,5R)-7-oxo-2-[N'-(2-piperazin-2-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172755082
[(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172723568
[2-[N'-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146551
[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146579
[(2S,5R)-7-oxo-2-(N'-piperidin-4-ylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705767
[(2S,5R)-2-[2-(azetidin-3-yloxy)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-(2-cyclohexyloxyethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(2-pyrrolidin-3-yloxyethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160519690
sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 172760581
[2-(azetidin-3-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220079
[(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172796452
[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530098

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172825730) is [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)COC1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is UVIRHHCNTLDNBN-FIBVVXLUSA-N. The full InChI is InChI=1S/C13H21N5O7S/c14-12(16-11(19)7-24-9-3-4-15-5-9)10-2-1-8-6-17(10)13(20)18(8)25-26(21,22)23/h8-10,15H,1-7H2,(H2,14,16,19)(H,21,22,23)/t8-,9?,10+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 391.41 g/mol, XLogP of -1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172825730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).