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

C19H23NO6S2 — CID 67823435

IUPACtert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-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(CSc3ccccc3)CS(=O)(=O)C12
InChIInChI=1S/C19H23NO6S2/c1-19(2,3)26-18(22)14-12(10-27-13-8-6-5-7-9-13)11-28(23,24)17-15(25-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3/t15-,17?/m1/s1
InChIKeyUDPPXSMFKKRISQ-LDCVWXEPSA-N
MW425.53 g/mol
LogP1.99
Rot. Bonds5

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

tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67823435) has the molecular formula C19H23NO6S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID67823435
Molecular FormulaC19H23NO6S2
Molecular Weight425.53 g/mol
Exact Mass425.10
IUPAC Nametert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-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(CSc3ccccc3)CS(=O)(=O)C12
InChIInChI=1S/C19H23NO6S2/c1-19(2,3)26-18(22)14-12(10-27-13-8-6-5-7-9-13)11-28(23,24)17-15(25-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3/t15-,17?/m1/s1
InChIKeyUDPPXSMFKKRISQ-LDCVWXEPSA-N
XLogP1.99
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14760352
(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 162515548
tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylethoxy)-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726847
[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14760241
tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726861
(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22845002
(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54093277
2-[[(6R,7S)-3-(benzoyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetic acid
CID 15932418
benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10326672
3-[[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxymethyl]benzoic acid
CID 14760249
tert-butyl 2-[[(7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetate
CID 22845015
[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 14760261

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67823435) is tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-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(CSc3ccccc3)CS(=O)(=O)C12.
What is the InChIKey of tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UDPPXSMFKKRISQ-LDCVWXEPSA-N. The full InChI is InChI=1S/C19H23NO6S2/c1-19(2,3)26-18(22)14-12(10-27-13-8-6-5-7-9-13)11-28(23,24)17-15(25-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3/t15-,17?/m1/s1.
What are the key properties of tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).