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

C21H34FNO3Si — CID 66689020

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1c1cccc(F)c1
InChIInChI=1S/C21H34FNO3Si/c1-20(2,3)25-19(24)23-14-17(26-27(7,8)21(4,5)6)13-18(23)15-10-9-11-16(22)12-15/h9-12,17-18H,13-14H2,1-8H3
InChIKeyKZQDMIPULXKTSK-UHFFFAOYSA-N
MW395.59 g/mol
LogP5.90
Rot. Bonds3

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

Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 66689020) has the molecular formula C21H34FNO3Si and a molecular weight of 395.59 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID66689020
Molecular FormulaC21H34FNO3Si
Molecular Weight395.59 g/mol
Exact Mass395.23
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1c1cccc(F)c1
InChIInChI=1S/C21H34FNO3Si/c1-20(2,3)25-19(24)23-14-17(26-27(7,8)21(4,5)6)13-18(23)15-10-9-11-16(22)12-15/h9-12,17-18H,13-14H2,1-8H3
InChIKeyKZQDMIPULXKTSK-UHFFFAOYSA-N
XLogP5.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate (CID 66689020) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1c1cccc(F)c1.
What is the InChIKey of Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is KZQDMIPULXKTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FNO3Si/c1-20(2,3)25-19(24)23-14-17(26-27(7,8)21(4,5)6)13-18(23)15-10-9-11-16(22)12-15/h9-12,17-18H,13-14H2,1-8H3.
What are the key properties of Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate?
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 395.59 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66689020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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