tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate

C22H36FNO4Si — CID 67470717

IUPACtert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(F)cc1C1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H36FNO4Si/c1-21(2,3)27-20(25)24-14-16(28-29(8,9)22(4,5)6)13-18(24)17-12-15(23)10-11-19(17)26-7/h10-12,16,18H,13-14H2,1-9H3/t16-,18?/m1/s1
InChIKeyOWUYQBUIRXKECI-PYUWXLGESA-N
MW425.62 g/mol
LogP5.91
Rot. Bonds4

About tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate

tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 67470717) has the molecular formula C22H36FNO4Si and a molecular weight of 425.62 g/mol. Its IUPAC name is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID67470717
Molecular FormulaC22H36FNO4Si
Molecular Weight425.62 g/mol
Exact Mass425.24
IUPAC Nametert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(F)cc1C1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H36FNO4Si/c1-21(2,3)27-20(25)24-14-16(28-29(8,9)22(4,5)6)13-18(24)17-12-15(23)10-11-19(17)26-7/h10-12,16,18H,13-14H2,1-9H3/t16-,18?/m1/s1
InChIKeyOWUYQBUIRXKECI-PYUWXLGESA-N
XLogP5.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.91
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-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate (CID 67470717) is tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate is COc1ccc(F)cc1C1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is OWUYQBUIRXKECI-PYUWXLGESA-N. The full InChI is InChI=1S/C22H36FNO4Si/c1-21(2,3)27-20(25)24-14-16(28-29(8,9)22(4,5)6)13-18(24)17-12-15(23)10-11-19(17)26-7/h10-12,16,18H,13-14H2,1-9H3/t16-,18?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 425.62 g/mol, XLogP of 5.91, 4 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-(5-fluoro-2-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67470717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).