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

C22H33FN2O3Si — CID 66688415

IUPACtert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](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/t18-,19?/m1/s1
InChIKeyNLZDVYNRIBQPOC-MRTLOADZSA-N
MW420.60 g/mol
LogP5.77
Rot. Bonds3

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

tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 66688415) has the molecular formula C22H33FN2O3Si and a molecular weight of 420.60 g/mol. Its IUPAC name is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID66688415
Molecular FormulaC22H33FN2O3Si
Molecular Weight420.60 g/mol
Exact Mass420.22
IUPAC Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](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/t18-,19?/m1/s1
InChIKeyNLZDVYNRIBQPOC-MRTLOADZSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate (CID 66688415) is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)CC1c1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is NLZDVYNRIBQPOC-MRTLOADZSA-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/t18-,19?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-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 (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyano-5-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66688415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).