benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C22H35NO5Si — CID 70094336

IUPACbenzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCCC[Si](C)(C)O[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1CC(=O)OCC
InChIInChI=1S/C22H35NO5Si/c1-5-7-15-29(3,4)28-20-13-14-23(19(20)16-21(24)26-6-2)22(25)27-17-18-11-9-8-10-12-18/h8-12,19-20H,5-7,13-17H2,1-4H3/t19-,20+/m0/s1
InChIKeyXIBJINQZWIXREJ-VQTJNVASSA-N
MW421.61 g/mol
LogP4.74
Rot. Bonds10

About benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate

benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 70094336) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID70094336
Molecular FormulaC22H35NO5Si
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Namebenzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCCC[Si](C)(C)O[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1CC(=O)OCC
InChIInChI=1S/C22H35NO5Si/c1-5-7-15-29(3,4)28-20-13-14-23(19(20)16-21(24)26-6-2)22(25)27-17-18-11-9-8-10-12-18/h8-12,19-20H,5-7,13-17H2,1-4H3/t19-,20+/m0/s1
InChIKeyXIBJINQZWIXREJ-VQTJNVASSA-N
XLogP4.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 70094336) is benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate is CCCC[Si](C)(C)O[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1CC(=O)OCC.
What is the InChIKey of benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is XIBJINQZWIXREJ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-5-7-15-29(3,4)28-20-13-14-23(19(20)16-21(24)26-6-2)22(25)27-17-18-11-9-8-10-12-18/h8-12,19-20H,5-7,13-17H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 421.61 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-[butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70094336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).