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

C20H23NO6S — CID 15726837

IUPACtert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-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]2SC1
InChIInChI=1S/C20H23NO6S/c1-12(22)25-10-13-11-28-18-16(26-14-8-6-5-7-9-14)17(23)21(18)15(13)19(24)27-20(2,3)4/h5-9,16,18H,10-11H2,1-4H3/t16-,18+/m0/s1
InChIKeyZXOWVQYNUXZWGF-FUHWJXTLSA-N
MW405.47 g/mol
LogP2.51
Rot. Bonds5

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

tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15726837) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID15726837
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-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]2SC1
InChIInChI=1S/C20H23NO6S/c1-12(22)25-10-13-11-28-18-16(26-14-8-6-5-7-9-14)17(23)21(18)15(13)19(24)27-20(2,3)4/h5-9,16,18H,10-11H2,1-4H3/t16-,18+/m0/s1
InChIKeyZXOWVQYNUXZWGF-FUHWJXTLSA-N
XLogP2.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15726837) is tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-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]2SC1.
What is the InChIKey of tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZXOWVQYNUXZWGF-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-12(22)25-10-13-11-28-18-16(26-14-8-6-5-7-9-14)17(23)21(18)15(13)19(24)27-20(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)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15726837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).