tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H19NO6S — CID 14760376

IUPACtert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)CS(=O)(=O)C12
InChIInChI=1S/C13H19NO6S/c1-7-6-21(17,18)11-9(19-5)10(15)14(11)8(7)12(16)20-13(2,3)4/h9,11H,6H2,1-5H3/t9-,11?/m0/s1
InChIKeyOBNGIXNPNKMQKJ-FTNKSUMCSA-N
MW317.36 g/mol
LogP0.21
Rot. Bonds2

About tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14760376) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14760376
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Nametert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)CS(=O)(=O)C12
InChIInChI=1S/C13H19NO6S/c1-7-6-21(17,18)11-9(19-5)10(15)14(11)8(7)12(16)20-13(2,3)4/h9,11H,6H2,1-5H3/t9-,11?/m0/s1
InChIKeyOBNGIXNPNKMQKJ-FTNKSUMCSA-N
XLogP0.21
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14760376) is tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)CS(=O)(=O)C12.
What is the InChIKey of tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is OBNGIXNPNKMQKJ-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-7-6-21(17,18)11-9(19-5)10(15)14(11)8(7)12(16)20-13(2,3)4/h9,11H,6H2,1-5H3/t9-,11?/m0/s1.
What are the key properties of tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14760376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).