tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate

C20H39NO6Si — CID 10645646

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@@H](O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO6Si/c1-10-25-17(23)12-16(22)15-11-14(27-28(8,9)20(5,6)7)13-21(15)18(24)26-19(2,3)4/h14-16,22H,10-13H2,1-9H3/t14-,15+,16-/m1/s1
InChIKeyCARPWNFRPSKHSK-OWCLPIDISA-N
MW417.62 g/mol
LogP3.70
Rot. Bonds6

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

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 10645646) has the molecular formula C20H39NO6Si and a molecular weight of 417.62 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID10645646
Molecular FormulaC20H39NO6Si
Molecular Weight417.62 g/mol
Exact Mass417.25
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@@H](O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO6Si/c1-10-25-17(23)12-16(22)15-11-14(27-28(8,9)20(5,6)7)13-21(15)18(24)26-19(2,3)4/h14-16,22H,10-13H2,1-9H3/t14-,15+,16-/m1/s1
InChIKeyCARPWNFRPSKHSK-OWCLPIDISA-N
XLogP3.70
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate (CID 10645646) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate is CCOC(=O)C[C@@H](O)[C@@H]1C[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-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is CARPWNFRPSKHSK-OWCLPIDISA-N. The full InChI is InChI=1S/C20H39NO6Si/c1-10-25-17(23)12-16(22)15-11-14(27-28(8,9)20(5,6)7)13-21(15)18(24)26-19(2,3)4/h14-16,22H,10-13H2,1-9H3/t14-,15+,16-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 417.62 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10645646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).