ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate

C11H20INO4 — CID 137458009

IUPACethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate
SMILESCCOC(=O)C(OC(=O)C(C)(C)NC)C(C)I
InChIInChI=1S/C11H20INO4/c1-6-16-9(14)8(7(2)12)17-10(15)11(3,4)13-5/h7-8,13H,6H2,1-5H3
InChIKeyRYIIVAOSNDLUBT-UHFFFAOYSA-N
MW357.19 g/mol
LogP1.28
Rot. Bonds6

About ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate

ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate (PubChem CID 137458009) has the molecular formula C11H20INO4 and a molecular weight of 357.19 g/mol. Its IUPAC name is ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate.

Molecular Properties

Compound Nameethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate
PubChem CID137458009
Molecular FormulaC11H20INO4
Molecular Weight357.19 g/mol
Exact Mass357.04
IUPAC Nameethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate
SMILESCCOC(=O)C(OC(=O)C(C)(C)NC)C(C)I
InChIInChI=1S/C11H20INO4/c1-6-16-9(14)8(7(2)12)17-10(15)11(3,4)13-5/h7-8,13H,6H2,1-5H3
InChIKeyRYIIVAOSNDLUBT-UHFFFAOYSA-N
XLogP1.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;propan-2-yl 2-methyl-2-(methylamino)propanoate
CID 167683486
diethyl (2R,3R)-2,3-bis(1,1-dimethoxyethoxy)butanedioate
CID 25110848
hexyl 2-methyl-2-(methylamino)propanoate
CID 62821057
ethyl 2-methyl-2-(methylamino)-4-[propan-2-yl(propyl)amino]pentanoate
CID 64725654
diethyl 2-(2-methoxypropan-2-yloxy)-3-methylbutanedioate
CID 559227
ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate
CID 141256039
(2S)-2,5-dimethyl-5-(methylamino)-4-oxohexanamide
CID 157242998
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl (2R)-2-(methylamino)propanoate;hydrochloride
CID 138987649

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate?
The IUPAC name of ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate (CID 137458009) is ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate.
What is the SMILES notation for ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate?
The canonical SMILES for ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate is CCOC(=O)C(OC(=O)C(C)(C)NC)C(C)I.
What is the InChIKey of ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate?
The InChIKey is RYIIVAOSNDLUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20INO4/c1-6-16-9(14)8(7(2)12)17-10(15)11(3,4)13-5/h7-8,13H,6H2,1-5H3.
What are the key properties of ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate?
ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate has a molecular weight of 357.19 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-2-[2-methyl-2-(methylamino)propanoyl]oxybutanoate is sourced from PubChem (CID 137458009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).