tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate

C25H36INO3Si — CID 69359165

IUPACtert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCI)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H36INO3Si/c1-24(2,3)30-23(28)27-20(17-18-26)19-29-31(25(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,17-19H2,1-6H3,(H,27,28)/t20-/m0/s1
InChIKeyQVHJQIXRLRELFM-FQEVSTJZSA-N
MW553.56 g/mol
LogP5.28
Rot. Bonds8

About tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate (PubChem CID 69359165) has the molecular formula C25H36INO3Si and a molecular weight of 553.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate
PubChem CID69359165
Molecular FormulaC25H36INO3Si
Molecular Weight553.56 g/mol
Exact Mass553.15
IUPAC Nametert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCI)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H36INO3Si/c1-24(2,3)30-23(28)27-20(17-18-26)19-29-31(25(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,17-19H2,1-6H3,(H,27,28)/t20-/m0/s1
InChIKeyQVHJQIXRLRELFM-FQEVSTJZSA-N
XLogP5.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate (CID 69359165) is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCI)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate?
The InChIKey is QVHJQIXRLRELFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36INO3Si/c1-24(2,3)30-23(28)27-20(17-18-26)19-29-31(25(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,17-19H2,1-6H3,(H,27,28)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate has a molecular weight of 553.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate is sourced from PubChem (CID 69359165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).