ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate

C19H22INO2 — CID 134953429

IUPACethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate
SMILESCCOC(=O)[C@](CN)(Cc1ccccc1)Cc1ccccc1I
InChIInChI=1S/C19H22INO2/c1-2-23-18(22)19(14-21,12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)20/h3-11H,2,12-14,21H2,1H3/t19-/m1/s1
InChIKeyAPPTVBJPJRQEJI-LJQANCHMSA-N
MW423.29 g/mol
LogP3.58
Rot. Bonds7

About ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate

ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate (PubChem CID 134953429) has the molecular formula C19H22INO2 and a molecular weight of 423.29 g/mol. Its IUPAC name is ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate
PubChem CID134953429
Molecular FormulaC19H22INO2
Molecular Weight423.29 g/mol
Exact Mass423.07
IUPAC Nameethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate
SMILESCCOC(=O)[C@](CN)(Cc1ccccc1)Cc1ccccc1I
InChIInChI=1S/C19H22INO2/c1-2-23-18(22)19(14-21,12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)20/h3-11H,2,12-14,21H2,1H3/t19-/m1/s1
InChIKeyAPPTVBJPJRQEJI-LJQANCHMSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.58
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

ethyl 2-(aminomethyl)-2-[(2-methoxyphenyl)methyl]butanoate
CID 106487540
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate
CID 106487514
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl 2-(aminomethyl)-2-[(4-methylphenyl)methyl]pentanoate
CID 106488221
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl 2-(aminomethyl)-4-methyl-2-[(4-methylphenyl)methyl]pentanoate
CID 106488870
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate?
The IUPAC name of ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate (CID 134953429) is ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate?
The canonical SMILES for ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate is CCOC(=O)[C@](CN)(Cc1ccccc1)Cc1ccccc1I.
What is the InChIKey of ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate?
The InChIKey is APPTVBJPJRQEJI-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22INO2/c1-2-23-18(22)19(14-21,12-15-8-4-3-5-9-15)13-16-10-6-7-11-17(16)20/h3-11H,2,12-14,21H2,1H3/t19-/m1/s1.
What are the key properties of ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate?
ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate has a molecular weight of 423.29 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(aminomethyl)-2-benzyl-3-(2-iodophenyl)propanoate is sourced from PubChem (CID 134953429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).