2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate

C16H23NO5S — CID 57111873

IUPAC2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate
SMILESCC(=O)OCCOC1=C(C(=O)CC(C)(C)C)N2C(=O)C[C@@H]2SC1
InChIInChI=1S/C16H23NO5S/c1-10(18)21-5-6-22-12-9-23-14-7-13(20)17(14)15(12)11(19)8-16(2,3)4/h14H,5-9H2,1-4H3/t14-/m0/s1
InChIKeyYFKCPZGRFQVWHY-AWEZNQCLSA-N
MW341.43 g/mol
LogP2.09
Rot. Bonds6

About 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate

2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate (PubChem CID 57111873) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate.

Molecular Properties

Compound Name2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate
PubChem CID57111873
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate
SMILESCC(=O)OCCOC1=C(C(=O)CC(C)(C)C)N2C(=O)C[C@@H]2SC1
InChIInChI=1S/C16H23NO5S/c1-10(18)21-5-6-22-12-9-23-14-7-13(20)17(14)15(12)11(19)8-16(2,3)4/h14H,5-9H2,1-4H3/t14-/m0/s1
InChIKeyYFKCPZGRFQVWHY-AWEZNQCLSA-N
XLogP2.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate with MolForge

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Related Compounds

[(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
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223
[(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
(6R)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70165325
2-(diethylamino)ethyl 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 160694615
1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70515746
(6S)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790783
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582
(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88836260
(6S)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-phenoxyacetamide
CID 70522482
3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 141441596

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate?
The IUPAC name of 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) is 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate.
What is the SMILES notation for 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate?
The canonical SMILES for 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate is CC(=O)OCCOC1=C(C(=O)CC(C)(C)C)N2C(=O)C[C@@H]2SC1.
What is the InChIKey of 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate?
The InChIKey is YFKCPZGRFQVWHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-10(18)21-5-6-22-12-9-23-14-7-13(20)17(14)15(12)11(19)8-16(2,3)4/h14H,5-9H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate?
2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate has a molecular weight of 341.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate is sourced from PubChem (CID 57111873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).