tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate

C23H47F2NO4Si2 — CID 11248967

IUPACtert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(F)F)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H47F2NO4Si2/c1-21(2,3)29-20(27)26-14-17(30-32(12,13)23(7,8)9)18(19(24)25)16(26)15-28-31(10,11)22(4,5)6/h16-19H,14-15H2,1-13H3/t16-,17+,18-/m1/s1
InChIKeyHTCRXJCQMOLTKQ-FGTMMUONSA-N
MW495.80 g/mol
LogP6.90
Rot. Bonds6

About tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 11248967) has the molecular formula C23H47F2NO4Si2 and a molecular weight of 495.80 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
PubChem CID11248967
Molecular FormulaC23H47F2NO4Si2
Molecular Weight495.80 g/mol
Exact Mass495.30
IUPAC Nametert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(F)F)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H47F2NO4Si2/c1-21(2,3)29-20(27)26-14-17(30-32(12,13)23(7,8)9)18(19(24)25)16(26)15-28-31(10,11)22(4,5)6/h16-19H,14-15H2,1-13H3/t16-,17+,18-/m1/s1
InChIKeyHTCRXJCQMOLTKQ-FGTMMUONSA-N
XLogP6.90
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.80
LogP ≤ 56.90
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

tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 16731516
(2R,3S)-3-(tert-Butyl-dimethylsilanyloxy)-2-[(1S)-(2,2,2-trifluoro-1-hydroxyethyl)]pyrrolidine-1-carboxylic acid tert-butyl ester
CID 16731517
(2R,3R)-3-(tert-Butyl-dimethylsilanyloxy)-2-[(1R)-(2,2,2-trifluoro-1-hydroxyethyl)]pyrrolidine-1-carboxylic acid tert-butyl ester
CID 16732286
(2R,3S)-3-(tert-Butyl-dimethylsilanyloxy)-2-[(1R)-(2,2,2-trifluoro-1-hydroxyethyl)]pyrrolidine-1-carboxylic acid tert-butyl ester
CID 16732287
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73314305
2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 90158080
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 91048246
(2S)-2-[(tert-Butyldimethylsiloxy)methyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid tert-butyl ester
CID 101186000
tert-Butyl (4R)-4-((1R,2S)-2-(azidomethyl)-1-{[tert-butyl(dimethyl)silyl]oxy}-3,3,3-trifluoropropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 131742073
tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 140741822
tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 142420572
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 156774276

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate (CID 11248967) is tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(F)F)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is HTCRXJCQMOLTKQ-FGTMMUONSA-N. The full InChI is InChI=1S/C23H47F2NO4Si2/c1-21(2,3)29-20(27)26-14-17(30-32(12,13)23(7,8)9)18(19(24)25)16(26)15-28-31(10,11)22(4,5)6/h16-19H,14-15H2,1-13H3/t16-,17+,18-/m1/s1.
What are the key properties of tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 495.80 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11248967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).