tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H34N2O6S2Si — CID 154413252

IUPACtert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(N)=O)SS[C@H]12
InChIInChI=1S/C20H34N2O6S2Si/c1-11(28-31(8,9)20(5,6)7)13-15(23)22-14(17(24)27-19(2,3)4)12(10-26-18(21)25)29-30-16(13)22/h11,13,16H,10H2,1-9H3,(H2,21,25)/t11-,13+,16-/m1/s1
InChIKeyIYNJWIXREQHOCC-PVXIVEMSSA-N
MW490.72 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154413252) has the molecular formula C20H34N2O6S2Si and a molecular weight of 490.72 g/mol. Its IUPAC name is tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154413252
Molecular FormulaC20H34N2O6S2Si
Molecular Weight490.72 g/mol
Exact Mass490.16
IUPAC Nametert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(N)=O)SS[C@H]12
InChIInChI=1S/C20H34N2O6S2Si/c1-11(28-31(8,9)20(5,6)7)13-15(23)22-14(17(24)27-19(2,3)4)12(10-26-18(21)25)29-30-16(13)22/h11,13,16H,10H2,1-9H3,(H2,21,25)/t11-,13+,16-/m1/s1
InChIKeyIYNJWIXREQHOCC-PVXIVEMSSA-N
XLogP4.22
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.72
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154413252) is tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(N)=O)SS[C@H]12.
What is the InChIKey of tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is IYNJWIXREQHOCC-PVXIVEMSSA-N. The full InChI is InChI=1S/C20H34N2O6S2Si/c1-11(28-31(8,9)20(5,6)7)13-15(23)22-14(17(24)27-19(2,3)4)12(10-26-18(21)25)29-30-16(13)22/h11,13,16H,10H2,1-9H3,(H2,21,25)/t11-,13+,16-/m1/s1.
What are the key properties of tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 490.72 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(carbamoyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154413252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).