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

C15H15I2NO3S — CID 54029519

IUPACbenzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2N(C(=O)C2(I)I)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H15I2NO3S/c1-14(2)10(18-12(20)15(16,17)13(18)22-14)11(19)21-8-9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyLEOOQDAHLGZBLT-GXFFZTMASA-N
MW543.16 g/mol
LogP3.36
Rot. Bonds3

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

benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54029519) has the molecular formula C15H15I2NO3S and a molecular weight of 543.16 g/mol. Its IUPAC name is benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54029519
Molecular FormulaC15H15I2NO3S
Molecular Weight543.16 g/mol
Exact Mass542.89
IUPAC Namebenzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2N(C(=O)C2(I)I)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H15I2NO3S/c1-14(2)10(18-12(20)15(16,17)13(18)22-14)11(19)21-8-9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyLEOOQDAHLGZBLT-GXFFZTMASA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54029519) is benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2N(C(=O)C2(I)I)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LEOOQDAHLGZBLT-GXFFZTMASA-N. The full InChI is InChI=1S/C15H15I2NO3S/c1-14(2)10(18-12(20)15(16,17)13(18)22-14)11(19)21-8-9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 543.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54029519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).