cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate

C13H24I2NO3- — CID 147043367

IUPACcyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate
SMILESC[I-]NC(C)C(C)(I)C(=O)OCOC1CCCCC1
InChIInChI=1S/C13H24I2NO3/c1-10(16-15-3)13(2,14)12(17)19-9-18-11-7-5-4-6-8-11/h10-11,16H,4-9H2,1-3H3/q-1
InChIKeyYORIHLBQUBJYBI-UHFFFAOYSA-N
MW496.15 g/mol
LogP-0.36
Rot. Bonds7

About cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate

cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate (PubChem CID 147043367) has the molecular formula C13H24I2NO3- and a molecular weight of 496.15 g/mol. Its IUPAC name is cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate.

Molecular Properties

Compound Namecyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate
PubChem CID147043367
Molecular FormulaC13H24I2NO3-
Molecular Weight496.15 g/mol
Exact Mass495.99
IUPAC Namecyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate
SMILESC[I-]NC(C)C(C)(I)C(=O)OCOC1CCCCC1
InChIInChI=1S/C13H24I2NO3/c1-10(16-15-3)13(2,14)12(17)19-9-18-11-7-5-4-6-8-11/h10-11,16H,4-9H2,1-3H3/q-1
InChIKeyYORIHLBQUBJYBI-UHFFFAOYSA-N
XLogP-0.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.15
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate
CID 161114200
cyclohexyloxymethyl (1S)-1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89192124
[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123322640
methyl 2-bromo-3-cyclobutyloxypropanoate
CID 81092556
cyclohexyl 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 155589409
cycloheptyloxymethyl 2,2-dimethylbutanoate;cycloheptyloxymethyl 2-methylbutanoate;cycloheptyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclohexylmethoxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane
CID 157260103
(2-methylpropan-2-yl)oxymethoxycyclohexane
CID 15032741
propan-2-yloxymethoxycyclononane
CID 21496351
ethyl 3-cyclopentyloxy-2-cyclopropyl-2-(propan-2-ylamino)propanoate
CID 63920958
3-(2-cyclohexyloxyethylamino)-2-methylpropanamide
CID 63827162
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CID 145213360

Frequently Asked Questions

What is the IUPAC name of cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate?
The IUPAC name of cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate (CID 147043367) is cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate.
What is the SMILES notation for cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate?
The canonical SMILES for cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate is C[I-]NC(C)C(C)(I)C(=O)OCOC1CCCCC1.
What is the InChIKey of cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate?
The InChIKey is YORIHLBQUBJYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24I2NO3/c1-10(16-15-3)13(2,14)12(17)19-9-18-11-7-5-4-6-8-11/h10-11,16H,4-9H2,1-3H3/q-1.
What are the key properties of cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate?
cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate has a molecular weight of 496.15 g/mol, XLogP of -0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxymethyl 2-iodo-2-methyl-3-(methyliodanuidylamino)butanoate is sourced from PubChem (CID 147043367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).