[(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H15N5O7S — CID 172783610

IUPAC[(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)Cc1cocn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H15N5O7S/c13-11(15-10(18)3-7-5-23-6-14-7)9-2-1-8-4-16(9)12(19)17(8)24-25(20,21)22/h5-6,8-9H,1-4H2,(H2,13,15,18)(H,20,21,22)/t8-,9+/m1/s1
InChIKeyOOZUETVRKRAHRY-BDAKNGLRSA-N
MW373.35 g/mol
LogP-0.90
Rot. Bonds5

About [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172783610) has the molecular formula C12H15N5O7S and a molecular weight of 373.35 g/mol. Its IUPAC name is [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172783610
Molecular FormulaC12H15N5O7S
Molecular Weight373.35 g/mol
Exact Mass373.07
IUPAC Name[(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)Cc1cocn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H15N5O7S/c13-11(15-10(18)3-7-5-23-6-14-7)9-2-1-8-4-16(9)12(19)17(8)24-25(20,21)22/h5-6,8-9H,1-4H2,(H2,13,15,18)(H,20,21,22)/t8-,9+/m1/s1
InChIKeyOOZUETVRKRAHRY-BDAKNGLRSA-N
XLogP-0.90
TPSA168.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
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)-2-[N'-(1,3-oxazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519352
[(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
[2-[N'-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146551
[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061173
[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146579
[(2S,5R)-2-[N'-(1,2-oxazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172765045
[7-oxo-2-[N'-(1,3-thiazole-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146608
[(2S,5R)-2-[N'-(1,2,5-oxadiazole-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172863915
[(2S)-7-oxo-2-[N'-(pyrimidine-5-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146511
[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061108
[(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)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172783610) is [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)Cc1cocn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is OOZUETVRKRAHRY-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H15N5O7S/c13-11(15-10(18)3-7-5-23-6-14-7)9-2-1-8-4-16(9)12(19)17(8)24-25(20,21)22/h5-6,8-9H,1-4H2,(H2,13,15,18)(H,20,21,22)/t8-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 373.35 g/mol, XLogP of -0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172783610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).