1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C12H16INO5S — CID 70432204

IUPAC1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](I)[C@H]2SC1(C)C
InChIInChI=1S/C12H16INO5S/c1-5(15)18-6(2)19-11(17)8-12(3,4)20-10-7(13)9(16)14(8)10/h6-8,10H,1-4H3/t6?,7-,8+,10-/m1/s1
InChIKeyAFGQFNBTZQBMGC-CXCKYUMJSA-N
MW413.23 g/mol
LogP1.30
Rot. Bonds3

About 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70432204) has the molecular formula C12H16INO5S and a molecular weight of 413.23 g/mol. Its IUPAC name is 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70432204
Molecular FormulaC12H16INO5S
Molecular Weight413.23 g/mol
Exact Mass412.98
IUPAC Name1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](I)[C@H]2SC1(C)C
InChIInChI=1S/C12H16INO5S/c1-5(15)18-6(2)19-11(17)8-12(3,4)20-10-7(13)9(16)14(8)10/h6-8,10H,1-4H3/t6?,7-,8+,10-/m1/s1
InChIKeyAFGQFNBTZQBMGC-CXCKYUMJSA-N
XLogP1.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropanoyloxy)ethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431614
1-propan-2-yloxycarbonyloxyethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70569162
2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431506
1-butanoyloxyethyl (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70503089
1-propoxycarbonyloxyethyl 6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 142775466
[(1S)-1-ethoxycarbonyloxyethyl] (2S,5R,6S)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 97297416
[(1R)-1-ethoxycarbonyloxyethyl] (2R,5S,6S)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 42052051
1-(2,2-dimethylpropanoyloxy)ethyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57138237
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
chloric acid;1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88674092
2-propan-2-yloxypropan-2-yl (2S,5R,6R)-6-chloro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431353
(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70432204) is 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](I)[C@H]2SC1(C)C.
What is the InChIKey of 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AFGQFNBTZQBMGC-CXCKYUMJSA-N. The full InChI is InChI=1S/C12H16INO5S/c1-5(15)18-6(2)19-11(17)8-12(3,4)20-10-7(13)9(16)14(8)10/h6-8,10H,1-4H3/t6?,7-,8+,10-/m1/s1.
What are the key properties of 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 413.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70432204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).