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

C22H45NO4Si — CID 11281466

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate
SMILESCOC[C@]1(CCC(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H45NO4Si/c1-17(2)12-13-22(16-25-9)14-18(27-28(10,11)21(6,7)8)15-23(22)19(24)26-20(3,4)5/h17-18H,12-16H2,1-11H3/t18-,22+/m1/s1
InChIKeyCRCHLPURBUJJIB-GCJKJVERSA-N
MW415.69 g/mol
LogP5.84
Rot. Bonds7

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

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate (PubChem CID 11281466) has the molecular formula C22H45NO4Si and a molecular weight of 415.69 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate
PubChem CID11281466
Molecular FormulaC22H45NO4Si
Molecular Weight415.69 g/mol
Exact Mass415.31
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate
SMILESCOC[C@]1(CCC(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H45NO4Si/c1-17(2)12-13-22(16-25-9)14-18(27-28(10,11)21(6,7)8)15-23(22)19(24)26-20(3,4)5/h17-18H,12-16H2,1-11H3/t18-,22+/m1/s1
InChIKeyCRCHLPURBUJJIB-GCJKJVERSA-N
XLogP5.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.69
LogP ≤ 55.84
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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate (CID 11281466) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate is COC[C@]1(CCC(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate?
The InChIKey is CRCHLPURBUJJIB-GCJKJVERSA-N. The full InChI is InChI=1S/C22H45NO4Si/c1-17(2)12-13-22(16-25-9)14-18(27-28(10,11)21(6,7)8)15-23(22)19(24)26-20(3,4)5/h17-18H,12-16H2,1-11H3/t18-,22+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate has a molecular weight of 415.69 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-(3-methylbutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11281466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).