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

C10H18N4O6S — CID 175876598

IUPAC2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCC(C)N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O6S/c1-6(11)5-19-9(12)8-3-2-7-4-13(8)10(15)14(7)20-21(16,17)18/h6-8,12H,2-5,11H2,1H3,(H,16,17,18)/b12-9-/t6?,7-,8+/m1/s1
InChIKeyDLLRXAHAQINUTK-YOZLGEJGSA-N
MW322.34 g/mol
LogP-0.67
Rot. Bonds5

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

2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876598) has the molecular formula C10H18N4O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876598
Molecular FormulaC10H18N4O6S
Molecular Weight322.34 g/mol
Exact Mass322.09
IUPAC Name2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCC(C)N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O6S/c1-6(11)5-19-9(12)8-3-2-7-4-13(8)10(15)14(7)20-21(16,17)18/h6-8,12H,2-5,11H2,1H3,(H,16,17,18)/b12-9-/t6?,7-,8+/m1/s1
InChIKeyDLLRXAHAQINUTK-YOZLGEJGSA-N
XLogP-0.67
TPSA146.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-0.67
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
[(5R)-2-(3-methyl-2-morpholin-4-yl-2H-1,3,4-oxadiazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073727
(2S,5R)-7-oxo-N-piperidin-4-yl-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 101965740
[(2S,5R)-2-[(2-aminoethoxyamino)-hydroxymethyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 139493700
(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)
CID 157267347
methyl (2Z,2S,5S)-6-hydroxy-N-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazonate
CID 173725526
C7H10N3NaO6S
CID 175647803
C23H46N4O6S
CID 175687889
3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876469
2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876479
sodium [(2S,5R)-2-[C-(3-amino-3-oxopropoxy)carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876480
(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876481

Frequently Asked Questions

What is the IUPAC name of 2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of 2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876598) is 2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for 2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for 2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCC(C)N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is DLLRXAHAQINUTK-YOZLGEJGSA-N. The full InChI is InChI=1S/C10H18N4O6S/c1-6(11)5-19-9(12)8-3-2-7-4-13(8)10(15)14(7)20-21(16,17)18/h6-8,12H,2-5,11H2,1H3,(H,16,17,18)/b12-9-/t6?,7-,8+/m1/s1.
What are the key properties of 2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 322.34 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).