benzyl 6-[(2-iodoacetyl)amino]hexanoate

C15H20INO3 — CID 71372037

IUPACbenzyl 6-[(2-iodoacetyl)amino]hexanoate
SMILESO=C(CI)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C15H20INO3/c16-11-14(18)17-10-6-2-5-9-15(19)20-12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,18)
InChIKeyOUAGSSMDJSQIRQ-UHFFFAOYSA-N
MW389.23 g/mol
LogP2.84
Rot. Bonds9

About benzyl 6-[(2-iodoacetyl)amino]hexanoate

benzyl 6-[(2-iodoacetyl)amino]hexanoate (PubChem CID 71372037) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is benzyl 6-[(2-iodoacetyl)amino]hexanoate.

Molecular Properties

Compound Namebenzyl 6-[(2-iodoacetyl)amino]hexanoate
PubChem CID71372037
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC Namebenzyl 6-[(2-iodoacetyl)amino]hexanoate
SMILESO=C(CI)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C15H20INO3/c16-11-14(18)17-10-6-2-5-9-15(19)20-12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,18)
InChIKeyOUAGSSMDJSQIRQ-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(2-iodoacetyl)amino]hexanoate?
The IUPAC name of benzyl 6-[(2-iodoacetyl)amino]hexanoate (CID 71372037) is benzyl 6-[(2-iodoacetyl)amino]hexanoate.
What is the SMILES notation for benzyl 6-[(2-iodoacetyl)amino]hexanoate?
The canonical SMILES for benzyl 6-[(2-iodoacetyl)amino]hexanoate is O=C(CI)NCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-[(2-iodoacetyl)amino]hexanoate?
The InChIKey is OUAGSSMDJSQIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO3/c16-11-14(18)17-10-6-2-5-9-15(19)20-12-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,18).
What are the key properties of benzyl 6-[(2-iodoacetyl)amino]hexanoate?
benzyl 6-[(2-iodoacetyl)amino]hexanoate has a molecular weight of 389.23 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(2-iodoacetyl)amino]hexanoate is sourced from PubChem (CID 71372037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).