ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate

C18H30O4Si — CID 134918633

IUPACethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C)[C@H](OO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H30O4Si/c1-8-20-17(19)14(2)16(15-12-10-9-11-13-15)21-22-23(6,7)18(3,4)5/h9-14,16H,8H2,1-7H3/t14-,16-/m0/s1
InChIKeyYILYFWDVOJCVIM-HOCLYGCPSA-N
MW338.52 g/mol
LogP4.88
Rot. Bonds7

About ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate

ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate (PubChem CID 134918633) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
PubChem CID134918633
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Nameethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C)[C@H](OO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H30O4Si/c1-8-20-17(19)14(2)16(15-12-10-9-11-13-15)21-22-23(6,7)18(3,4)5/h9-14,16H,8H2,1-7H3/t14-,16-/m0/s1
InChIKeyYILYFWDVOJCVIM-HOCLYGCPSA-N
XLogP4.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134927879
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2R)-2-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-ethoxyamino]butanoate
CID 11190937
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one
CID 15444578
ethyl (2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-phenyl-4-phenylmethoxypentanoate
CID 101186285
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2S,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenyl-5-triethylsilyloxypentanoate
CID 132570563
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate (CID 134918633) is ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate is CCOC(=O)[C@@H](C)[C@H](OO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate?
The InChIKey is YILYFWDVOJCVIM-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-8-20-17(19)14(2)16(15-12-10-9-11-13-15)21-22-23(6,7)18(3,4)5/h9-14,16H,8H2,1-7H3/t14-,16-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate?
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate has a molecular weight of 338.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 134918633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).