tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane

C25H31FN2O2Si — CID 167326638

IUPACtert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane
SMILES[C-]#[N+]C1(N2CC[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](F)C2)COC1
InChIInChI=1S/C25H31FN2O2Si/c1-24(2,3)31(20-11-7-5-8-12-20,21-13-9-6-10-14-21)30-23-15-16-28(17-22(23)26)25(27-4)18-29-19-25/h5-14,22-23H,15-19H2,1-3H3/t22-,23+/m1/s1
InChIKeyFSWRUNSDNCQENW-PKTZIBPZSA-N
MW438.62 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane

tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane (PubChem CID 167326638) has the molecular formula C25H31FN2O2Si and a molecular weight of 438.62 g/mol. Its IUPAC name is tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane
PubChem CID167326638
Molecular FormulaC25H31FN2O2Si
Molecular Weight438.62 g/mol
Exact Mass438.21
IUPAC Nametert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane
SMILES[C-]#[N+]C1(N2CC[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](F)C2)COC1
InChIInChI=1S/C25H31FN2O2Si/c1-24(2,3)31(20-11-7-5-8-12-20,21-13-9-6-10-14-21)30-23-15-16-28(17-22(23)26)25(27-4)18-29-19-25/h5-14,22-23H,15-19H2,1-3H3/t22-,23+/m1/s1
InChIKeyFSWRUNSDNCQENW-PKTZIBPZSA-N
XLogP3.62
TPSA26.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane (CID 167326638) is tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane is [C-]#[N+]C1(N2CC[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](F)C2)COC1.
What is the InChIKey of tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane?
The InChIKey is FSWRUNSDNCQENW-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H31FN2O2Si/c1-24(2,3)31(20-11-7-5-8-12-20,21-13-9-6-10-14-21)30-23-15-16-28(17-22(23)26)25(27-4)18-29-19-25/h5-14,22-23H,15-19H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane?
tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane has a molecular weight of 438.62 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane is sourced from PubChem (CID 167326638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).