methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate

C12H16INO2 — CID 102443843

IUPACmethyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate
SMILESCC[C@@](N)(Cc1ccccc1I)C(=O)OC
InChIInChI=1S/C12H16INO2/c1-3-12(14,11(15)16-2)8-9-6-4-5-7-10(9)13/h4-7H,3,8,14H2,1-2H3/t12-/m1/s1
InChIKeyVJAYJVJGXDTYJX-GFCCVEGCSA-N
MW333.17 g/mol
LogP2.11
Rot. Bonds4

About methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate

methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate (PubChem CID 102443843) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate
PubChem CID102443843
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Namemethyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate
SMILESCC[C@@](N)(Cc1ccccc1I)C(=O)OC
InChIInChI=1S/C12H16INO2/c1-3-12(14,11(15)16-2)8-9-6-4-5-7-10(9)13/h4-7H,3,8,14H2,1-2H3/t12-/m1/s1
InChIKeyVJAYJVJGXDTYJX-GFCCVEGCSA-N
XLogP2.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl 3-(2-iodophenyl)-2-oxopropanoate
CID 18370904
ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate
CID 134953429
ethyl 2-amino-2-benzylbutanoate
CID 10857051
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594
3-(2-iodophenyl)-2-methoxypropanoic acid
CID 70425557
dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate
CID 134833424
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140
N-[(2-iodophenyl)methyl]ethanamine
CID 15639059

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate?
The IUPAC name of methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate (CID 102443843) is methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate.
What is the SMILES notation for methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate?
The canonical SMILES for methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate is CC[C@@](N)(Cc1ccccc1I)C(=O)OC.
What is the InChIKey of methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate?
The InChIKey is VJAYJVJGXDTYJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16INO2/c1-3-12(14,11(15)16-2)8-9-6-4-5-7-10(9)13/h4-7H,3,8,14H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate?
methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate has a molecular weight of 333.17 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate is sourced from PubChem (CID 102443843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).