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

C11H18N4O7S — CID 175876541

IUPAC2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCNC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O7S/c1-7(16)13-4-5-21-10(12)9-3-2-8-6-14(9)11(17)15(8)22-23(18,19)20/h8-9,12H,2-6H2,1H3,(H,13,16)(H,18,19,20)/b12-10-/t8-,9+/m1/s1
InChIKeyPOLYNUVNBXLMAN-KYRYUJLMSA-N
MW350.35 g/mol
LogP-0.88
Rot. Bonds6

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

2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876541) has the molecular formula C11H18N4O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876541
Molecular FormulaC11H18N4O7S
Molecular Weight350.35 g/mol
Exact Mass350.09
IUPAC Name2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCNC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O7S/c1-7(16)13-4-5-21-10(12)9-3-2-8-6-14(9)11(17)15(8)22-23(18,19)20/h8-9,12H,2-6H2,1H3,(H,13,16)(H,18,19,20)/b12-10-/t8-,9+/m1/s1
InChIKeyPOLYNUVNBXLMAN-KYRYUJLMSA-N
XLogP-0.88
TPSA149.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of 2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876541) is 2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for 2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for 2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCCNC(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is POLYNUVNBXLMAN-KYRYUJLMSA-N. The full InChI is InChI=1S/C11H18N4O7S/c1-7(16)13-4-5-21-10(12)9-3-2-8-6-14(9)11(17)15(8)22-23(18,19)20/h8-9,12H,2-6H2,1H3,(H,13,16)(H,18,19,20)/b12-10-/t8-,9+/m1/s1.
What are the key properties of 2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 350.35 g/mol, XLogP of -0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).