(2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid

C8H10F3N3O7S2 — CID 175844326

IUPAC(2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2S(=O)(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F3N3O7S2/c9-8(10,11)22(17,18)13(4-15)6-2-1-5-3-12(6)7(16)14(5)23(19,20)21/h4-6H,1-3H2,(H,19,20,21)/t5-,6+/m1/s1
InChIKeyIJVNTOWTSLARAB-RITPCOANSA-N
MW381.31 g/mol
LogP-0.68
Rot. Bonds4

About (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid

(2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid (PubChem CID 175844326) has the molecular formula C8H10F3N3O7S2 and a molecular weight of 381.31 g/mol. Its IUPAC name is (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid.

Molecular Properties

Compound Name(2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid
PubChem CID175844326
Molecular FormulaC8H10F3N3O7S2
Molecular Weight381.31 g/mol
Exact Mass380.99
IUPAC Name(2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2S(=O)(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F3N3O7S2/c9-8(10,11)22(17,18)13(4-15)6-2-1-5-3-12(6)7(16)14(5)23(19,20)21/h4-6H,1-3H2,(H,19,20,21)/t5-,6+/m1/s1
InChIKeyIJVNTOWTSLARAB-RITPCOANSA-N
XLogP-0.68
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844311
sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid
CID 175844331
[(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844348

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid?
The IUPAC name of (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid (CID 175844326) is (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid.
What is the SMILES notation for (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid?
The canonical SMILES for (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid is O=CN([C@H]1CC[C@@H]2CN1C(=O)N2S(=O)(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid?
The InChIKey is IJVNTOWTSLARAB-RITPCOANSA-N. The full InChI is InChI=1S/C8H10F3N3O7S2/c9-8(10,11)22(17,18)13(4-15)6-2-1-5-3-12(6)7(16)14(5)23(19,20)21/h4-6H,1-3H2,(H,19,20,21)/t5-,6+/m1/s1.
What are the key properties of (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid?
(2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid has a molecular weight of 381.31 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid is sourced from PubChem (CID 175844326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).