(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H12N2O5S — CID 53325580

IUPAC(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2S1(=O)=O
InChIInChI=1S/C8H12N2O5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
InChIKeyQIYCVPHQZXJYJK-ALEPSDHESA-N
MW248.26 g/mol
LogP-3.91
Rot. Bonds1

About (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53325580) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53325580
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2S1(=O)=O
InChIInChI=1S/C8H12N2O5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
InChIKeyQIYCVPHQZXJYJK-ALEPSDHESA-N
XLogP-3.91
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-3.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53325580) is (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QIYCVPHQZXJYJK-ALEPSDHESA-N. The full InChI is InChI=1S/C8H12N2O5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1.
What are the key properties of (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 248.26 g/mol, XLogP of -3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53325580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).