methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate

C8H15IO3 — CID 101058369

IUPACmethyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate
SMILESCOC(=O)[C@@H](I)[C@@H](OC)C(C)C
InChIInChI=1S/C8H15IO3/c1-5(2)7(11-3)6(9)8(10)12-4/h5-7H,1-4H3/t6-,7-/m0/s1
InChIKeyYTXUFHOOUQICJM-BQBZGAKWSA-N
MW286.11 g/mol
LogP1.63
Rot. Bonds4

About methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate

methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate (PubChem CID 101058369) has the molecular formula C8H15IO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate
PubChem CID101058369
Molecular FormulaC8H15IO3
Molecular Weight286.11 g/mol
Exact Mass286.01
IUPAC Namemethyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate
SMILESCOC(=O)[C@@H](I)[C@@H](OC)C(C)C
InChIInChI=1S/C8H15IO3/c1-5(2)7(11-3)6(9)8(10)12-4/h5-7H,1-4H3/t6-,7-/m0/s1
InChIKeyYTXUFHOOUQICJM-BQBZGAKWSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 51.63
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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Related Compounds

2,4-dimethylpentan-3-yl methyl carbonate
CID 59320466
dimethyl (2S,3R,4S,5R)-2,3,4,5-tetramethoxyhexanedioate
CID 59866878
(2R,3R)-2-amino-3-methoxy-4-methylpentanoic acid
CID 131230204
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
4-methoxy-3,5-dimethylhexan-2-one
CID 58201940
methyl 2-iodo-2-sulfanylacetate
CID 140524293
hydron;methyl 2-tellanylpropanoate
CID 174889202
3,4,5-trimethoxy-2,6-dimethylheptane
CID 58100186
(3-methoxy-2,7-dimethyloctan-4-yl)hydrazine
CID 105271928
methyl (2R)-2-isothiocyanato-3-methylbutanoate
CID 7160616
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
bis(2,4-dimethylpentan-3-yl) carbonate
CID 87168840

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate (CID 101058369) is methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate is COC(=O)[C@@H](I)[C@@H](OC)C(C)C.
What is the InChIKey of methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate?
The InChIKey is YTXUFHOOUQICJM-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15IO3/c1-5(2)7(11-3)6(9)8(10)12-4/h5-7H,1-4H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate?
methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate has a molecular weight of 286.11 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate is sourced from PubChem (CID 101058369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).