tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate

C31H38F7NO5Si — CID 86627376

IUPACtert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H38F7NO5Si/c1-28(2,3)44-27(41)39-16-24(43-26(40)19-13-20(30(33,34)35)15-21(14-19)31(36,37)38)25(18-9-11-22(32)12-10-18)23(39)17-42-45(7,8)29(4,5)6/h9-15,23-25H,16-17H2,1-8H3/t23-,24-,25-/m0/s1
InChIKeyAEGVSKRWZICIBV-SDHOMARFSA-N
MW665.72 g/mol
LogP8.81
Rot. Bonds6

About tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 86627376) has the molecular formula C31H38F7NO5Si and a molecular weight of 665.72 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID86627376
Molecular FormulaC31H38F7NO5Si
Molecular Weight665.72 g/mol
Exact Mass665.24
IUPAC Nametert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H38F7NO5Si/c1-28(2,3)44-27(41)39-16-24(43-26(40)19-13-20(30(33,34)35)15-21(14-19)31(36,37)38)25(18-9-11-22(32)12-10-18)23(39)17-42-45(7,8)29(4,5)6/h9-15,23-25H,16-17H2,1-8H3/t23-,24-,25-/m0/s1
InChIKeyAEGVSKRWZICIBV-SDHOMARFSA-N
XLogP8.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-1-(4-fluorophenyl)-7-(5-oxotetrahydrofuran-3-yl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 24889113
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one;hydrochloride
CID 52949036
tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 11330957
tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 11397598
tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate
CID 11467584
benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016957
4-(3-{2-[3-(Tert-butyl-dimethyl-silanyloxy)-4-(3-trifluoromethyl-phenyl)-butyl]-5-oxo-pyrrolidin-1-yl}-propyl)-benzoic acid methyl ester
CID 12970099
2-[3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-4-yl]ethyl benzoate
CID 17820986
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(5-oxooxolan-3-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 57961355
Methyl (1S,2R,8aS)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-1-(4-fluorophenyl)-5-oxo-1,2,3,5,8,8a-hexahydroindolizine-7-carboxylate
CID 57961465
tert-butyl 2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-difluorophenyl)-2-[(3-methoxycarbonyl-5-methylbenzoyl)amino]propyl]-4-propoxypyrrolidine-1-carboxylate
CID 67316201
(2R,4R)-tert-butyl 2-((1S,2S)-1-(tert-butyldimethylsilyloxy)-3-(3,5-difluorophenyl)-2-(3-(methoxycarbonyl)-5-methylbenzamido)propyl)-4-propoxypyrrolidine-1-carboxylate
CID 67316204

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 86627376) is tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is AEGVSKRWZICIBV-SDHOMARFSA-N. The full InChI is InChI=1S/C31H38F7NO5Si/c1-28(2,3)44-27(41)39-16-24(43-26(40)19-13-20(30(33,34)35)15-21(14-19)31(36,37)38)25(18-9-11-22(32)12-10-18)23(39)17-42-45(7,8)29(4,5)6/h9-15,23-25H,16-17H2,1-8H3/t23-,24-,25-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 665.72 g/mol, XLogP of 8.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86627376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).