[(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C15H21NO5S — CID 70054436

IUPAC[(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=C(OCC(=O)C(C)(C)C)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C15H21NO5S/c1-9(17)20-6-10-8-22-13-5-12(19)16(13)14(10)21-7-11(18)15(2,3)4/h13H,5-8H2,1-4H3/t13-/m1/s1
InChIKeyLSWGYUIWIJDYBC-CYBMUJFWSA-N
MW327.40 g/mol
LogP1.70
Rot. Bonds5

About [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 70054436) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID70054436
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name[(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=C(OCC(=O)C(C)(C)C)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C15H21NO5S/c1-9(17)20-6-10-8-22-13-5-12(19)16(13)14(10)21-7-11(18)15(2,3)4/h13H,5-8H2,1-4H3/t13-/m1/s1
InChIKeyLSWGYUIWIJDYBC-CYBMUJFWSA-N
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate with MolForge

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Related Compounds

[(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 22808288
[(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54402045
2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate
CID 57111873
(6R)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70165325
3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
CID 175866003
(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57095244
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
tert-butyl 3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18955991
(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70047723
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22797202

Frequently Asked Questions

What is the IUPAC name of [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 70054436) is [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CC(=O)OCC1=C(OCC(=O)C(C)(C)C)N2C(=O)C[C@H]2SC1.
What is the InChIKey of [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is LSWGYUIWIJDYBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-9(17)20-6-10-8-22-13-5-12(19)16(13)14(10)21-7-11(18)15(2,3)4/h13H,5-8H2,1-4H3/t13-/m1/s1.
What are the key properties of [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 327.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 70054436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).