tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate

C31H45F2NO4Si — CID 67584017

IUPACtert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]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)cc1
InChIInChI=1S/C31H45F2NO4Si/c1-30(2,3)37-29(35)34-21-27(38-39(7,8)31(4,5)6)20-26(34)17-18-36-28-16-15-25(33)19-23(28)12-9-22-10-13-24(32)14-11-22/h10-11,13-16,19,26-27H,9,12,17-18,20-21H2,1-8H3/t26-,27-/m1/s1
InChIKeySYFBBUHCKOHKDG-KAYWLYCHSA-N
MW561.79 g/mol
LogP7.92
Rot. Bonds9

About tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate (PubChem CID 67584017) has the molecular formula C31H45F2NO4Si and a molecular weight of 561.79 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
PubChem CID67584017
Molecular FormulaC31H45F2NO4Si
Molecular Weight561.79 g/mol
Exact Mass561.31
IUPAC Nametert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]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)cc1
InChIInChI=1S/C31H45F2NO4Si/c1-30(2,3)37-29(35)34-21-27(38-39(7,8)31(4,5)6)20-26(34)17-18-36-28-16-15-25(33)19-23(28)12-9-22-10-13-24(32)14-11-22/h10-11,13-16,19,26-27H,9,12,17-18,20-21H2,1-8H3/t26-,27-/m1/s1
InChIKeySYFBBUHCKOHKDG-KAYWLYCHSA-N
XLogP7.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 57.92
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

benzyl (2R,3S,4S)-3-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 134850815
5-[2-[2-[2-(3-Fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 19423964
Ethyl 2-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 22067773
[5-[2-[2-[2-(3,4-Difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
CID 22106901
5-[2-[2-[2-(3,4-Difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 22106902
5-[2-[4-Fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 22106920
5-[2-[4-Fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 22106932
[5-[2-[4-Fluoro-2-[2-(4-fluoro-3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
CID 22106938
[5-[2-[4-Fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] hexadecanoate
CID 22106939
Ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 22106959
5-[2-[4-Fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
CID 22106967
[5-[2-[4-Fluoro-2-(2-phenylethyl)phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate
CID 22106989

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate (CID 67584017) is tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]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)cc1.
What is the InChIKey of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is SYFBBUHCKOHKDG-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H45F2NO4Si/c1-30(2,3)37-29(35)34-21-27(38-39(7,8)31(4,5)6)20-26(34)17-18-36-28-16-15-25(33)19-23(28)12-9-22-10-13-24(32)14-11-22/h10-11,13-16,19,26-27H,9,12,17-18,20-21H2,1-8H3/t26-,27-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 561.79 g/mol, XLogP of 7.92, 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-[4-fluoro-2-[2-(4-fluorophenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67584017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).