[(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate

C8H11NO3S — CID 14377881

IUPAC[(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CS[C@@H]2CC(=O)N12
InChIInChI=1S/C8H11NO3S/c1-5(10)12-3-6-4-13-8-2-7(11)9(6)8/h6,8H,2-4H2,1H3/t6-,8+/m0/s1
InChIKeyKCECEWKVTNSTLC-POYBYMJQSA-N
MW201.25 g/mol
LogP0.22
Rot. Bonds2

About [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate

[(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate (PubChem CID 14377881) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate
PubChem CID14377881
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name[(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CS[C@@H]2CC(=O)N12
InChIInChI=1S/C8H11NO3S/c1-5(10)12-3-6-4-13-8-2-7(11)9(6)8/h6,8H,2-4H2,1H3/t6-,8+/m0/s1
InChIKeyKCECEWKVTNSTLC-POYBYMJQSA-N
XLogP0.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70047723
(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22814937
thiolan-3-ylmethyl acetate
CID 130652151
thian-4-ylmethyl acetate
CID 129067655
[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064
(2-methylidene-3-oxocyclobutyl)methyl acetate
CID 22467018
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
[(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
cyclopropylmethyl acetate
CID 538333
(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70590088
[(2R,5R)-1-acetyl-5-ethenylpyrrolidin-2-yl]methyl acetate
CID 102184617
(5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 22798211

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate (CID 14377881) is [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate is CC(=O)OC[C@H]1CS[C@@H]2CC(=O)N12.
What is the InChIKey of [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate?
The InChIKey is KCECEWKVTNSTLC-POYBYMJQSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5(10)12-3-6-4-13-8-2-7(11)9(6)8/h6,8H,2-4H2,1H3/t6-,8+/m0/s1.
What are the key properties of [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate?
[(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate has a molecular weight of 201.25 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate is sourced from PubChem (CID 14377881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).