tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H23NO8S — CID 15726845

IUPACtert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Oc3ccccc3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C20H23NO8S/c1-12(22)27-10-13-11-30(25,26)18-16(28-14-8-6-5-7-9-14)17(23)21(18)15(13)19(24)29-20(2,3)4/h5-9,16,18H,10-11H2,1-4H3/t16-,18+/m0/s1
InChIKeyHRSIFZHYQGBLKT-FUHWJXTLSA-N
MW437.47 g/mol
LogP1.19
Rot. Bonds5

About tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15726845) has the molecular formula C20H23NO8S and a molecular weight of 437.47 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID15726845
Molecular FormulaC20H23NO8S
Molecular Weight437.47 g/mol
Exact Mass437.11
IUPAC Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Oc3ccccc3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C20H23NO8S/c1-12(22)27-10-13-11-30(25,26)18-16(28-14-8-6-5-7-9-14)17(23)21(18)15(13)19(24)29-20(2,3)4/h5-9,16,18H,10-11H2,1-4H3/t16-,18+/m0/s1
InChIKeyHRSIFZHYQGBLKT-FUHWJXTLSA-N
XLogP1.19
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15726845) is tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Oc3ccccc3)[C@H]2S(=O)(=O)C1.
What is the InChIKey of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HRSIFZHYQGBLKT-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H23NO8S/c1-12(22)27-10-13-11-30(25,26)18-16(28-14-8-6-5-7-9-14)17(23)21(18)15(13)19(24)29-20(2,3)4/h5-9,16,18H,10-11H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-phenoxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15726845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).