ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate

C28H39NO3SSi — CID 10994682

IUPACethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate
SMILESC=C(SC)[C@@H]1CCN[C@H]1[C@@H](CC(=O)OCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H39NO3SSi/c1-7-31-26(30)20-25(27-24(18-19-29-27)21(2)33-6)32-34(28(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-25,27,29H,2,7,18-20H2,1,3-6H3/t24-,25+,27+/m0/s1
InChIKeyOVXDTEUXJIBZCP-ZWEKWIFMSA-N
MW497.78 g/mol
LogP4.74
Rot. Bonds10

About ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate

ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate (PubChem CID 10994682) has the molecular formula C28H39NO3SSi and a molecular weight of 497.78 g/mol. Its IUPAC name is ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate
PubChem CID10994682
Molecular FormulaC28H39NO3SSi
Molecular Weight497.78 g/mol
Exact Mass497.24
IUPAC Nameethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate
SMILESC=C(SC)[C@@H]1CCN[C@H]1[C@@H](CC(=O)OCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H39NO3SSi/c1-7-31-26(30)20-25(27-24(18-19-29-27)21(2)33-6)32-34(28(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-25,27,29H,2,7,18-20H2,1,3-6H3/t24-,25+,27+/m0/s1
InChIKeyOVXDTEUXJIBZCP-ZWEKWIFMSA-N
XLogP4.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.78
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11978887
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-cyanobutanoate
CID 11718177
diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
CID 177463160
ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
CID 10672385
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
3-[tert-butyl(diphenyl)silyl]oxy-5-(2,3,4-trimethoxyphenyl)pentanoic acid;ethyl 3-[tert-butyl(diphenyl)silyl]oxy-5-(2,3,4-trimethoxyphenyl)pentanoate
CID 160785231
(3R)-3-[tert-butyl(diphenyl)silyl]oxypentan-2-one;tert-butyl-[(3R)-2-methylpent-1-en-3-yl]oxy-diphenylsilane
CID 157329912
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
tert-butyl-[(2S)-1-[(1R,2R)-2-ethenylcyclopropyl]propan-2-yl]oxy-diphenylsilane
CID 11175995
ethyl 5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylpentanoate
CID 162445089
ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate
CID 11080652

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate?
The IUPAC name of ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate (CID 10994682) is ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate.
What is the SMILES notation for ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate?
The canonical SMILES for ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate is C=C(SC)[C@@H]1CCN[C@H]1[C@@H](CC(=O)OCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate?
The InChIKey is OVXDTEUXJIBZCP-ZWEKWIFMSA-N. The full InChI is InChI=1S/C28H39NO3SSi/c1-7-31-26(30)20-25(27-24(18-19-29-27)21(2)33-6)32-34(28(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-25,27,29H,2,7,18-20H2,1,3-6H3/t24-,25+,27+/m0/s1.
What are the key properties of ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate?
ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate has a molecular weight of 497.78 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2R,3R)-3-(1-methylsulfanylethenyl)pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 10994682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).