benzyl 3-amino-2-iodo-2-methylpropanoate

C11H14INO2 — CID 146339720

IUPACbenzyl 3-amino-2-iodo-2-methylpropanoate
SMILESCC(I)(CN)C(=O)OCc1ccccc1
InChIInChI=1S/C11H14INO2/c1-11(12,8-13)10(14)15-7-9-5-3-2-4-6-9/h2-6H,7-8,13H2,1H3
InChIKeyHEYZRWPZMXALHP-UHFFFAOYSA-N
MW319.14 g/mol
LogP1.88
Rot. Bonds4

About benzyl 3-amino-2-iodo-2-methylpropanoate

benzyl 3-amino-2-iodo-2-methylpropanoate (PubChem CID 146339720) has the molecular formula C11H14INO2 and a molecular weight of 319.14 g/mol. Its IUPAC name is benzyl 3-amino-2-iodo-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-amino-2-iodo-2-methylpropanoate
PubChem CID146339720
Molecular FormulaC11H14INO2
Molecular Weight319.14 g/mol
Exact Mass319.01
IUPAC Namebenzyl 3-amino-2-iodo-2-methylpropanoate
SMILESCC(I)(CN)C(=O)OCc1ccccc1
InChIInChI=1S/C11H14INO2/c1-11(12,8-13)10(14)15-7-9-5-3-2-4-6-9/h2-6H,7-8,13H2,1H3
InChIKeyHEYZRWPZMXALHP-UHFFFAOYSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-2-iodo-2-methylpropanoate?
The IUPAC name of benzyl 3-amino-2-iodo-2-methylpropanoate (CID 146339720) is benzyl 3-amino-2-iodo-2-methylpropanoate.
What is the SMILES notation for benzyl 3-amino-2-iodo-2-methylpropanoate?
The canonical SMILES for benzyl 3-amino-2-iodo-2-methylpropanoate is CC(I)(CN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-2-iodo-2-methylpropanoate?
The InChIKey is HEYZRWPZMXALHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2/c1-11(12,8-13)10(14)15-7-9-5-3-2-4-6-9/h2-6H,7-8,13H2,1H3.
What are the key properties of benzyl 3-amino-2-iodo-2-methylpropanoate?
benzyl 3-amino-2-iodo-2-methylpropanoate has a molecular weight of 319.14 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-2-iodo-2-methylpropanoate is sourced from PubChem (CID 146339720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).