(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile

C26H33FN2O3Si — CID 172536435

IUPAC(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile
SMILESCC(C)(C)[Si](O[C@H]1COC[C@@]1(C#N)N1CC[C@H](O)[C@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33FN2O3Si/c1-25(2,3)33(20-10-6-4-7-11-20,21-12-8-5-9-13-21)32-24-17-31-19-26(24,18-28)29-15-14-23(30)22(27)16-29/h4-13,22-24,30H,14-17,19H2,1-3H3/t22-,23+,24+,26-/m1/s1
InChIKeyZPRCBPHKUINZIW-DDRRAVBJSA-N
MW468.65 g/mol
LogP2.63
Rot. Bonds5

About (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile

(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile (PubChem CID 172536435) has the molecular formula C26H33FN2O3Si and a molecular weight of 468.65 g/mol. Its IUPAC name is (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile
PubChem CID172536435
Molecular FormulaC26H33FN2O3Si
Molecular Weight468.65 g/mol
Exact Mass468.22
IUPAC Name(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile
SMILESCC(C)(C)[Si](O[C@H]1COC[C@@]1(C#N)N1CC[C@H](O)[C@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33FN2O3Si/c1-25(2,3)33(20-10-6-4-7-11-20,21-12-8-5-9-13-21)32-24-17-31-19-26(24,18-28)29-15-14-23(30)22(27)16-29/h4-13,22-24,30H,14-17,19H2,1-3H3/t22-,23+,24+,26-/m1/s1
InChIKeyZPRCBPHKUINZIW-DDRRAVBJSA-N
XLogP2.63
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[Tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
CID 156730687
3-[(3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
CID 156730906
3-[(3S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
CID 164883523
tert-butyl-[(3R,4R)-4-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoropiperidin-1-yl]-4-methyloxolan-3-yl]oxy-diphenylsilane
CID 168180973
(3R,4S)-1-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-fluoropiperidin-4-ol
CID 168181044
(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
tert-butyl-[(3R,4R)-4-[(3R,4R)-3-fluoro-4-iodopiperidin-1-yl]-4-methyloxolan-3-yl]oxy-diphenylsilane
CID 172536646
4-[Tert-butyl(diphenyl)silyl]oxy-3-(4-iodopiperidin-1-yl)oxolane-3-carbonitrile
CID 156730549
Tert-butyl-[4-(4-iodopiperidin-1-yl)-4-methyloxolan-3-yl]oxy-diphenylsilane
CID 156730757
4-[Tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile
CID 162748131
tert-butyl-[(3R,4R)-4-(4-iodopiperidin-1-yl)-4-methyloxolan-3-yl]oxy-diphenylsilane
CID 164883518
tert-butyl-[(3S,4S)-4-(4-iodopiperidin-1-yl)-4-methyloxolan-3-yl]oxy-diphenylsilane
CID 167326546

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile?
The IUPAC name of (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile (CID 172536435) is (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile.
What is the SMILES notation for (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile?
The canonical SMILES for (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile is CC(C)(C)[Si](O[C@H]1COC[C@@]1(C#N)N1CC[C@H](O)[C@H](F)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile?
The InChIKey is ZPRCBPHKUINZIW-DDRRAVBJSA-N. The full InChI is InChI=1S/C26H33FN2O3Si/c1-25(2,3)33(20-10-6-4-7-11-20,21-12-8-5-9-13-21)32-24-17-31-19-26(24,18-28)29-15-14-23(30)22(27)16-29/h4-13,22-24,30H,14-17,19H2,1-3H3/t22-,23+,24+,26-/m1/s1.
What are the key properties of (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile?
(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile has a molecular weight of 468.65 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]oxolane-3-carbonitrile is sourced from PubChem (CID 172536435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).