2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate

C8H12INO2 — CID 89201162

IUPAC2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate
SMILESCCC(C)(C)OC(=O)[C@@H](I)C#N
InChIInChI=1S/C8H12INO2/c1-4-8(2,3)12-7(11)6(9)5-10/h6H,4H2,1-3H3/t6-/m0/s1
InChIKeyLCSUTBDKSJCWND-LURJTMIESA-N
MW281.09 g/mol
LogP2.05
Rot. Bonds3

About 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate

2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate (PubChem CID 89201162) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate.

Molecular Properties

Compound Name2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate
PubChem CID89201162
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Name2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate
SMILESCCC(C)(C)OC(=O)[C@@H](I)C#N
InChIInChI=1S/C8H12INO2/c1-4-8(2,3)12-7(11)6(9)5-10/h6H,4H2,1-3H3/t6-/m0/s1
InChIKeyLCSUTBDKSJCWND-LURJTMIESA-N
XLogP2.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate?
The IUPAC name of 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate (CID 89201162) is 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate.
What is the SMILES notation for 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate?
The canonical SMILES for 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate is CCC(C)(C)OC(=O)[C@@H](I)C#N.
What is the InChIKey of 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate?
The InChIKey is LCSUTBDKSJCWND-LURJTMIESA-N. The full InChI is InChI=1S/C8H12INO2/c1-4-8(2,3)12-7(11)6(9)5-10/h6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate?
2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate has a molecular weight of 281.09 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate is sourced from PubChem (CID 89201162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).