3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile

C25H31FN2O2Si — CID 164883523

IUPAC3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
SMILESCC(C)(C)[Si](O[C@@H]1CCN(C2(C#N)COC2)C[C@@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31FN2O2Si/c1-24(2,3)31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-23-14-15-28(16-22(23)26)25(17-27)18-29-19-25/h4-13,22-23H,14-16,18-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyWQAHNVNOUBWSDM-XZOQPEGZSA-N
MW438.62 g/mol
LogP3.27
Rot. Bonds5

About 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile

3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile (PubChem CID 164883523) has the molecular formula C25H31FN2O2Si and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
PubChem CID164883523
Molecular FormulaC25H31FN2O2Si
Molecular Weight438.62 g/mol
Exact Mass438.21
IUPAC Name3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
SMILESCC(C)(C)[Si](O[C@@H]1CCN(C2(C#N)COC2)C[C@@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31FN2O2Si/c1-24(2,3)31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-23-14-15-28(16-22(23)26)25(17-27)18-29-19-25/h4-13,22-23H,14-16,18-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyWQAHNVNOUBWSDM-XZOQPEGZSA-N
XLogP3.27
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane
CID 156730547
3-[4-[Tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
CID 156730687
Tert-butyl-[3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane
CID 156730823
3-[(3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
CID 156730906
tert-butyl-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane
CID 164883519
tert-butyl-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane
CID 167326638
(3R,4R)-3-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoropiperidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxyoxolane-3-carbonitrile
CID 168181222
(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile
CID 172536435
tert-butyl-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-diphenylsilane
CID 175881608

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile (CID 164883523) is 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile is CC(C)(C)[Si](O[C@@H]1CCN(C2(C#N)COC2)C[C@@H]1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile?
The InChIKey is WQAHNVNOUBWSDM-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H31FN2O2Si/c1-24(2,3)31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-23-14-15-28(16-22(23)26)25(17-27)18-29-19-25/h4-13,22-23H,14-16,18-19H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile?
3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile has a molecular weight of 438.62 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 164883523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).