tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate

C16H23ClINO3 — CID 15472737

IUPACtert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(C)(CI)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClINO3/c1-15(2,3)22-14(20)19-9-10-21-16(4,11-18)12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyYKDQKLZKLXUEAA-UHFFFAOYSA-N
MW439.72 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate

tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate (PubChem CID 15472737) has the molecular formula C16H23ClINO3 and a molecular weight of 439.72 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate
PubChem CID15472737
Molecular FormulaC16H23ClINO3
Molecular Weight439.72 g/mol
Exact Mass439.04
IUPAC Nametert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(C)(CI)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClINO3/c1-15(2,3)22-14(20)19-9-10-21-16(4,11-18)12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyYKDQKLZKLXUEAA-UHFFFAOYSA-N
XLogP4.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.72
LogP ≤ 54.53
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 tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate (CID 15472737) is tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCOC(C)(CI)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate?
The InChIKey is YKDQKLZKLXUEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClINO3/c1-15(2,3)22-14(20)19-9-10-21-16(4,11-18)12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate?
tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate has a molecular weight of 439.72 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 15472737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).