tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate

C31H44F3NO4Si — CID 67584773

IUPACtert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CCOc1ccc(F)cc1CCc1ccc(F)c(F)c1
InChIInChI=1S/C31H44F3NO4Si/c1-30(2,3)38-29(36)35-20-25(39-40(7,8)31(4,5)6)19-24(35)15-16-37-28-14-12-23(32)18-22(28)11-9-21-10-13-26(33)27(34)17-21/h10,12-14,17-18,24-25H,9,11,15-16,19-20H2,1-8H3/t24-,25-/m1/s1
InChIKeyFRRODKKADQELOU-JWQCQUIFSA-N
MW579.78 g/mol
LogP8.06
Rot. Bonds9

About tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate (PubChem CID 67584773) has the molecular formula C31H44F3NO4Si and a molecular weight of 579.78 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate
PubChem CID67584773
Molecular FormulaC31H44F3NO4Si
Molecular Weight579.78 g/mol
Exact Mass579.30
IUPAC Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CCOc1ccc(F)cc1CCc1ccc(F)c(F)c1
InChIInChI=1S/C31H44F3NO4Si/c1-30(2,3)38-29(36)35-20-25(39-40(7,8)31(4,5)6)19-24(35)15-16-37-28-14-12-23(32)18-22(28)11-9-21-10-13-26(33)27(34)17-21/h10,12-14,17-18,24-25H,9,11,15-16,19-20H2,1-8H3/t24-,25-/m1/s1
InChIKeyFRRODKKADQELOU-JWQCQUIFSA-N
XLogP8.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 58.06
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 (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate (CID 67584773) is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1CCOc1ccc(F)cc1CCc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is FRRODKKADQELOU-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H44F3NO4Si/c1-30(2,3)38-29(36)35-20-25(39-40(7,8)31(4,5)6)19-24(35)15-16-37-28-14-12-23(32)18-22(28)11-9-21-10-13-26(33)27(34)17-21/h10,12-14,17-18,24-25H,9,11,15-16,19-20H2,1-8H3/t24-,25-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 579.78 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67584773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).