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

C9H14N2O5S — CID 53324780

IUPAC(2S,5R,6R)-6-(azaniumylmethyl)-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](C[NH3+])[C@H]2S1(=O)=O
InChIInChI=1S/C9H14N2O5S/c1-9(2)5(8(13)14)11-6(12)4(3-10)7(11)17(9,15)16/h4-5,7H,3,10H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
InChIKeySLTAHADTEZRHPO-JCGDXUMPSA-N
MW262.29 g/mol
LogP-3.66
Rot. Bonds2

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

(2S,5R,6R)-6-(azaniumylmethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53324780) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is (2S,5R,6R)-6-(azaniumylmethyl)-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-(azaniumylmethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53324780
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name(2S,5R,6R)-6-(azaniumylmethyl)-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](C[NH3+])[C@H]2S1(=O)=O
InChIInChI=1S/C9H14N2O5S/c1-9(2)5(8(13)14)11-6(12)4(3-10)7(11)17(9,15)16/h4-5,7H,3,10H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
InChIKeySLTAHADTEZRHPO-JCGDXUMPSA-N
XLogP-3.66
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-3.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5R,6R)-6-(azaniumylmethyl)-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-(azaniumylmethyl)-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-(azaniumylmethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53324780) is (2S,5R,6R)-6-(azaniumylmethyl)-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-(azaniumylmethyl)-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-(azaniumylmethyl)-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](C[NH3+])[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6R)-6-(azaniumylmethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SLTAHADTEZRHPO-JCGDXUMPSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-9(2)5(8(13)14)11-6(12)4(3-10)7(11)17(9,15)16/h4-5,7H,3,10H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1.
What are the key properties of (2S,5R,6R)-6-(azaniumylmethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2S,5R,6R)-6-(azaniumylmethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 262.29 g/mol, XLogP of -3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-(azaniumylmethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53324780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).