tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate

C17H26INO3 — CID 165493506

IUPACtert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OCCc1ccccc1
InChIInChI=1S/C17H26INO3/c1-16(2,3)22-15(20)19-13-17(4,12-18)21-11-10-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,19,20)
InChIKeyMBEIZYQFEUTSKB-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.96
Rot. Bonds7

About tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate

tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate (PubChem CID 165493506) has the molecular formula C17H26INO3 and a molecular weight of 419.30 g/mol. Its IUPAC name is tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate
PubChem CID165493506
Molecular FormulaC17H26INO3
Molecular Weight419.30 g/mol
Exact Mass419.10
IUPAC Nametert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CI)OCCc1ccccc1
InChIInChI=1S/C17H26INO3/c1-16(2,3)22-15(20)19-13-17(4,12-18)21-11-10-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,19,20)
InChIKeyMBEIZYQFEUTSKB-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.96
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

tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate
CID 44519711
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
CID 71219268
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate (CID 165493506) is tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate is CC(C)(C)OC(=O)NCC(C)(CI)OCCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate?
The InChIKey is MBEIZYQFEUTSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26INO3/c1-16(2,3)22-15(20)19-13-17(4,12-18)21-11-10-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate?
tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate has a molecular weight of 419.30 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-iodo-2-methyl-2-(2-phenylethoxy)propyl]carbamate is sourced from PubChem (CID 165493506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).