[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C9H12N2O3S — CID 154409432

IUPAC[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CN2C(=O)C(N)[C@H]2SC1
InChIInChI=1S/C9H12N2O3S/c1-5(12)14-3-6-2-11-8(13)7(10)9(11)15-4-6/h2,7,9H,3-4,10H2,1H3/t7?,9-/m1/s1
InChIKeyCLNBJHRIESVYLO-NHSZFOGYSA-N
MW228.27 g/mol
LogP-0.32
Rot. Bonds2

About [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 154409432) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID154409432
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=CN2C(=O)C(N)[C@H]2SC1
InChIInChI=1S/C9H12N2O3S/c1-5(12)14-3-6-2-11-8(13)7(10)9(11)15-4-6/h2,7,9H,3-4,10H2,1H3/t7?,9-/m1/s1
InChIKeyCLNBJHRIESVYLO-NHSZFOGYSA-N
XLogP-0.32
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6R)-7-amino-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,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 154413257
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride
CID 159891990
[(6S,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]phosphonic acid
CID 22798295
(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
CID 89462053
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22797202
(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57006659
[(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 70487743
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88783843
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl carbamate
CID 70604010
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate
CID 173424976

Frequently Asked Questions

What is the IUPAC name of [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 154409432) is [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CC(=O)OCC1=CN2C(=O)C(N)[C@H]2SC1.
What is the InChIKey of [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is CLNBJHRIESVYLO-NHSZFOGYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(12)14-3-6-2-11-8(13)7(10)9(11)15-4-6/h2,7,9H,3-4,10H2,1H3/t7?,9-/m1/s1.
What are the key properties of [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 228.27 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 154409432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).