benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate

C25H39NO5Si — CID 15416235

IUPACbenzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCC(C(=O)OCC)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H39NO5Si/c1-8-13-20(23(27)29-9-2)22-21(31-32(6,7)25(3,4)5)16-17-26(22)24(28)30-18-19-14-11-10-12-15-19/h8,10-12,14-15,20-22H,1,9,13,16-18H2,2-7H3/t20?,21-,22+/m0/s1
InChIKeyPYVKOOLTCXDJTO-JTGIGXABSA-N
MW461.68 g/mol
LogP5.54
Rot. Bonds9

About benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate

benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate (PubChem CID 15416235) 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-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
PubChem CID15416235
Molecular FormulaC25H39NO5Si
Molecular Weight461.68 g/mol
Exact Mass461.26
IUPAC Namebenzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCC(C(=O)OCC)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H39NO5Si/c1-8-13-20(23(27)29-9-2)22-21(31-32(6,7)25(3,4)5)16-17-26(22)24(28)30-18-19-14-11-10-12-15-19/h8,10-12,14-15,20-22H,1,9,13,16-18H2,2-7H3/t20?,21-,22+/m0/s1
InChIKeyPYVKOOLTCXDJTO-JTGIGXABSA-N
XLogP5.54
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 ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate (CID 15416235) is benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate is C=CCC(C(=O)OCC)[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-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is PYVKOOLTCXDJTO-JTGIGXABSA-N. The full InChI is InChI=1S/C25H39NO5Si/c1-8-13-20(23(27)29-9-2)22-21(31-32(6,7)25(3,4)5)16-17-26(22)24(28)30-18-19-14-11-10-12-15-19/h8,10-12,14-15,20-22H,1,9,13,16-18H2,2-7H3/t20?,21-,22+/m0/s1.
What are the key properties of benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 461.68 g/mol, XLogP of 5.54, 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-(1-ethoxy-1-oxopent-4-en-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15416235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).