(4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid

C6H8N2O7S — CID 66965371

IUPAC(4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
SMILESO=C(O)C1C[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C6H8N2O7S/c9-5(10)4-1-3-2-7(4)6(11)8(3)15-16(12,13)14/h3-4H,1-2H2,(H,9,10)(H,12,13,14)/t3-,4?/m0/s1
InChIKeySUKSTYNHYSIQTC-WUCPZUCCSA-N
MW252.20 g/mol
LogP-1.32
Rot. Bonds3

About (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid

(4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid (PubChem CID 66965371) has the molecular formula C6H8N2O7S and a molecular weight of 252.20 g/mol. Its IUPAC name is (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
PubChem CID66965371
Molecular FormulaC6H8N2O7S
Molecular Weight252.20 g/mol
Exact Mass252.01
IUPAC Name(4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
SMILESO=C(O)C1C[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C6H8N2O7S/c9-5(10)4-1-3-2-7(4)6(11)8(3)15-16(12,13)14/h3-4H,1-2H2,(H,9,10)(H,12,13,14)/t3-,4?/m0/s1
InChIKeySUKSTYNHYSIQTC-WUCPZUCCSA-N
XLogP-1.32
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4R,6S)-2-oxo-3-prop-2-enoxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
CID 66965684
[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427804
[(2S,5R)-2-[amino(benzoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221327
[2-[amino-(1,1-dioxothian-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934817
[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934814
[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 135242993
[(2S,5R)-2-[amino-(3-aminocyclobutanecarbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221216
[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74942934
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821

Frequently Asked Questions

What is the IUPAC name of (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid?
The IUPAC name of (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid (CID 66965371) is (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid.
What is the SMILES notation for (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid?
The canonical SMILES for (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid is O=C(O)C1C[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid?
The InChIKey is SUKSTYNHYSIQTC-WUCPZUCCSA-N. The full InChI is InChI=1S/C6H8N2O7S/c9-5(10)4-1-3-2-7(4)6(11)8(3)15-16(12,13)14/h3-4H,1-2H2,(H,9,10)(H,12,13,14)/t3-,4?/m0/s1.
What are the key properties of (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid?
(4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid has a molecular weight of 252.20 g/mol, XLogP of -1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid is sourced from PubChem (CID 66965371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).