(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

C10H16N4O7S — CID 175876481

IUPAC(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCC(N)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16N4O7S/c11-8(15)3-4-20-9(12)7-2-1-6-5-13(7)10(16)14(6)21-22(17,18)19/h6-7,12H,1-5H2,(H2,11,15)(H,17,18,19)/b12-9-/t6-,7+/m1/s1
InChIKeyBEAQZSMYNZXFLB-VILAWYBGSA-N
MW336.33 g/mol
LogP-1.14
Rot. Bonds6

About (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876481) has the molecular formula C10H16N4O7S and a molecular weight of 336.33 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876481
Molecular FormulaC10H16N4O7S
Molecular Weight336.33 g/mol
Exact Mass336.07
IUPAC Name(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCC(N)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16N4O7S/c11-8(15)3-4-20-9(12)7-2-1-6-5-13(7)10(16)14(6)21-22(17,18)19/h6-7,12H,1-5H2,(H2,11,15)(H,17,18,19)/b12-9-/t6-,7+/m1/s1
InChIKeyBEAQZSMYNZXFLB-VILAWYBGSA-N
XLogP-1.14
TPSA163.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 5-1.14
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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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876481) is (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCCC(N)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is BEAQZSMYNZXFLB-VILAWYBGSA-N. The full InChI is InChI=1S/C10H16N4O7S/c11-8(15)3-4-20-9(12)7-2-1-6-5-13(7)10(16)14(6)21-22(17,18)19/h6-7,12H,1-5H2,(H2,11,15)(H,17,18,19)/b12-9-/t6-,7+/m1/s1.
What are the key properties of (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 336.33 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).