tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate

C22H33FN2O3Si — CID 66688414

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C22H33FN2O3Si/c1-21(2,3)27-20(26)25-14-18(28-29(7,8)22(4,5)6)12-19(25)16-9-15(13-24)10-17(23)11-16/h9-11,18-19H,12,14H2,1-8H3
InChIKeyNLZDVYNRIBQPOC-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.77
Rot. Bonds3

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 66688414) has the molecular formula C22H33FN2O3Si and a molecular weight of 420.60 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID66688414
Molecular FormulaC22H33FN2O3Si
Molecular Weight420.60 g/mol
Exact Mass420.22
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C22H33FN2O3Si/c1-21(2,3)27-20(26)25-14-18(28-29(7,8)22(4,5)6)12-19(25)16-9-15(13-24)10-17(23)11-16/h9-11,18-19H,12,14H2,1-8H3
InChIKeyNLZDVYNRIBQPOC-UHFFFAOYSA-N
XLogP5.77
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.77
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 (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 53242249
(4R)-tert-butyl 4-(tert-butyldimethylsilyloxy)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66684243
(2R,4S)-tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66684286
tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 66684547
tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate
CID 66684971
Tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 66688350
Tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66688373
tert-butyl (2S,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66688374
(4R)-tert-butyl 4-((tert-butyldimethylsilyl)oxy)-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
CID 66688415
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66689020
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690049
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate (CID 66688414) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1c1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is NLZDVYNRIBQPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O3Si/c1-21(2,3)27-20(26)25-14-18(28-29(7,8)22(4,5)6)12-19(25)16-9-15(13-24)10-17(23)11-16/h9-11,18-19H,12,14H2,1-8H3.
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 420.60 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66688414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).