tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate

C27H33INO3P — CID 140698656

IUPACtert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCP(I)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33INO3P/c1-27(2,3)32-26(30)29-19-20-31-21-22-33(28,23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18H,19-22H2,1-3H3,(H,29,30)
InChIKeyLMGJXMVQRRQZJD-UHFFFAOYSA-N
MW577.44 g/mol
LogP5.41
Rot. Bonds9

About tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate (PubChem CID 140698656) has the molecular formula C27H33INO3P and a molecular weight of 577.44 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate
PubChem CID140698656
Molecular FormulaC27H33INO3P
Molecular Weight577.44 g/mol
Exact Mass577.12
IUPAC Nametert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCP(I)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33INO3P/c1-27(2,3)32-26(30)29-19-20-31-21-22-33(28,23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18H,19-22H2,1-3H3,(H,29,30)
InChIKeyLMGJXMVQRRQZJD-UHFFFAOYSA-N
XLogP5.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
benzyl N-[2-fluoro-3-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]butyl]carbamate
CID 138695393
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 11660330
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 51341057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate (CID 140698656) is tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCP(I)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate?
The InChIKey is LMGJXMVQRRQZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33INO3P/c1-27(2,3)32-26(30)29-19-20-31-21-22-33(28,23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18H,19-22H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate has a molecular weight of 577.44 g/mol, XLogP of 5.41, 9 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-[iodo(triphenyl)-λ5-phosphanyl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 140698656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).