tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H21NO7S — CID 14488441

IUPACtert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)C12
InChIInChI=1S/C15H21NO7S/c1-8(17)22-6-9-7-24(20)13-11(21-5)12(18)16(13)10(9)14(19)23-15(2,3)4/h11,13H,6-7H2,1-5H3
InChIKeyNNIUGIKAJGEYIP-UHFFFAOYSA-N
MW359.40 g/mol
LogP0.09
Rot. Bonds4

About tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14488441) has the molecular formula C15H21NO7S and a molecular weight of 359.40 g/mol. Its IUPAC name is tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14488441
Molecular FormulaC15H21NO7S
Molecular Weight359.40 g/mol
Exact Mass359.10
IUPAC Nametert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)C12
InChIInChI=1S/C15H21NO7S/c1-8(17)22-6-9-7-24(20)13-11(21-5)12(18)16(13)10(9)14(19)23-15(2,3)4/h11,13H,6-7H2,1-5H3
InChIKeyNNIUGIKAJGEYIP-UHFFFAOYSA-N
XLogP0.09
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

tert-butyl (6R,7R)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45113000
(3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605638
(3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605629
[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 3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18955991
tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605642
tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15726869
benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18600674
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
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
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
tert-butyl (7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88705981

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14488441) is tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)C12.
What is the InChIKey of tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is NNIUGIKAJGEYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7S/c1-8(17)22-6-9-7-24(20)13-11(21-5)12(18)16(13)10(9)14(19)23-15(2,3)4/h11,13H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14488441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).