tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate

C17H32N2O3Si — CID 5323982

IUPACtert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3Si/c1-12-10-14(22-23(8,9)17(5,6)7)13(11-18)19(12)15(20)21-16(2,3)4/h12-14H,10H2,1-9H3/t12-,13+,14-/m1/s1
InChIKeyKREVPELGXYWCRK-HZSPNIEDSA-N
MW340.54 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate (PubChem CID 5323982) has the molecular formula C17H32N2O3Si and a molecular weight of 340.54 g/mol. Its IUPAC name is tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate
PubChem CID5323982
Molecular FormulaC17H32N2O3Si
Molecular Weight340.54 g/mol
Exact Mass340.22
IUPAC Nametert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3Si/c1-12-10-14(22-23(8,9)17(5,6)7)13(11-18)19(12)15(20)21-16(2,3)4/h12-14H,10H2,1-9H3/t12-,13+,14-/m1/s1
InChIKeyKREVPELGXYWCRK-HZSPNIEDSA-N
XLogP4.30
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.30
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,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate (CID 5323982) is tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C#N)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate?
The InChIKey is KREVPELGXYWCRK-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H32N2O3Si/c1-12-10-14(22-23(8,9)17(5,6)7)13(11-18)19(12)15(20)21-16(2,3)4/h12-14H,10H2,1-9H3/t12-,13+,14-/m1/s1.
What are the key properties of tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate has a molecular weight of 340.54 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 5323982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).