tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate

C18H34F3NO4Si — CID 140741822

IUPACtert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)CC1(O)C(F)(F)F
InChIInChI=1S/C18H34F3NO4Si/c1-12-13(10-25-27(8,9)16(5,6)7)22(14(23)26-15(2,3)4)11-17(12,24)18(19,20)21/h12-13,24H,10-11H2,1-9H3/t12-,13-,17?/m0/s1
InChIKeyAWQUCYMJAUKKPA-RNWUTADCSA-N
MW413.55 g/mol
LogP4.56
Rot. Bonds3

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

tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 140741822) has the molecular formula C18H34F3NO4Si and a molecular weight of 413.55 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID140741822
Molecular FormulaC18H34F3NO4Si
Molecular Weight413.55 g/mol
Exact Mass413.22
IUPAC Nametert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)CC1(O)C(F)(F)F
InChIInChI=1S/C18H34F3NO4Si/c1-12-13(10-25-27(8,9)16(5,6)7)22(14(23)26-15(2,3)4)11-17(12,24)18(19,20)21/h12-13,24H,10-11H2,1-9H3/t12-,13-,17?/m0/s1
InChIKeyAWQUCYMJAUKKPA-RNWUTADCSA-N
XLogP4.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11078078
tert-butyl (2R,4S)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66962096
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 (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 140741851
tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 142420572

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 140741822) is tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate is C[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)CC1(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is AWQUCYMJAUKKPA-RNWUTADCSA-N. The full InChI is InChI=1S/C18H34F3NO4Si/c1-12-13(10-25-27(8,9)16(5,6)7)22(14(23)26-15(2,3)4)11-17(12,24)18(19,20)21/h12-13,24H,10-11H2,1-9H3/t12-,13-,17?/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 413.55 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 140741822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).