2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

C9H15N3O7S — CID 175876479

IUPAC2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCO)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H15N3O7S/c10-8(18-4-3-13)7-2-1-6-5-11(7)9(14)12(6)19-20(15,16)17/h6-7,10,13H,1-5H2,(H,15,16,17)/b10-8-/t6-,7+/m1/s1
InChIKeyHHSRDNWNLYETJI-QWZDHLHUSA-N
MW309.30 g/mol
LogP-1.02
Rot. Bonds5

About 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876479) has the molecular formula C9H15N3O7S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876479
Molecular FormulaC9H15N3O7S
Molecular Weight309.30 g/mol
Exact Mass309.06
IUPAC Name2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCO)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H15N3O7S/c10-8(18-4-3-13)7-2-1-6-5-11(7)9(14)12(6)19-20(15,16)17/h6-7,10,13H,1-5H2,(H,15,16,17)/b10-8-/t6-,7+/m1/s1
InChIKeyHHSRDNWNLYETJI-QWZDHLHUSA-N
XLogP-1.02
TPSA140.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-1.02
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

3,3,3-trifluoropropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876448
C7H10N3NaO6S
CID 175647803
3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876469
2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876495
sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876500
2-(diaminomethylideneamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876517
sodium [(2S,5R)-2-(C-ethoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876518
ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876519
2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876523
3-hydroxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876534
2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876541
2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876598

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876479) is 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCCO)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is HHSRDNWNLYETJI-QWZDHLHUSA-N. The full InChI is InChI=1S/C9H15N3O7S/c10-8(18-4-3-13)7-2-1-6-5-11(7)9(14)12(6)19-20(15,16)17/h6-7,10,13H,1-5H2,(H,15,16,17)/b10-8-/t6-,7+/m1/s1.
What are the key properties of 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 309.30 g/mol, XLogP of -1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).