benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate

C25H39NO5Si — CID 54387821

IUPACbenzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C=CCC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H39NO5Si/c1-7-29-23(27)16-12-11-15-21-22(31-32(5,6)25(2,3)4)17-18-26(21)24(28)30-19-20-13-9-8-10-14-20/h8-10,12-14,16,21-22H,7,11,15,17-19H2,1-6H3/t21-,22+/m1/s1
InChIKeyVEMWOWICLREPMI-YADHBBJMSA-N
MW461.68 g/mol
LogP5.69
Rot. Bonds9

About benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate

benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate (PubChem CID 54387821) has the molecular formula C25H39NO5Si and a molecular weight of 461.68 g/mol. Its IUPAC name is benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate
PubChem CID54387821
Molecular FormulaC25H39NO5Si
Molecular Weight461.68 g/mol
Exact Mass461.26
IUPAC Namebenzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C=CCC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H39NO5Si/c1-7-29-23(27)16-12-11-15-21-22(31-32(5,6)25(2,3)4)17-18-26(21)24(28)30-19-20-13-9-8-10-14-20/h8-10,12-14,16,21-22H,7,11,15,17-19H2,1-6H3/t21-,22+/m1/s1
InChIKeyVEMWOWICLREPMI-YADHBBJMSA-N
XLogP5.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 11397598
Benzyl 3-acetyloxypyrrolidine-1-carboxylate
CID 15086786
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
BenZyl 4-[(t-butyldimethylsilyl)oxy]piperidine-1-carboxylate
CID 101381363
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 134834979
(2S,3S,4S)-3-(tert-Butyl-dimethyl-silanyloxy)-4-fluoro-pyrrolidine-1,2-dicarboxylic acid dibenzyl ester
CID 68283592
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68284093
Dibenzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-fluoropyrrolidine-1,2-dicarboxylate
CID 77462489
benzyl (2S,4R)-2-(fluoromethyl)-4-methoxypyrrolidine-1-carboxylate
CID 86724496
benzyl (2R,3S,4S)-2-(acetyloxymethyl)-4-fluoro-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 118217988
benzyl (2R,3R,4R)-2-(acetyloxymethyl)-3-fluoro-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 118217990
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 142420440

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate (CID 54387821) is benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate is CCOC(=O)C=CCC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate?
The InChIKey is VEMWOWICLREPMI-YADHBBJMSA-N. The full InChI is InChI=1S/C25H39NO5Si/c1-7-29-23(27)16-12-11-15-21-22(31-32(5,6)25(2,3)4)17-18-26(21)24(28)30-19-20-13-9-8-10-14-20/h8-10,12-14,16,21-22H,7,11,15,17-19H2,1-6H3/t21-,22+/m1/s1.
What are the key properties of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate has a molecular weight of 461.68 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-ethoxy-5-oxopent-3-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54387821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).