methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate

C18H28O3Si — CID 99772457

IUPACmethyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28O3Si/c1-14(17(19)20-5)16(15-11-9-8-10-12-15)13-21-22(6,7)18(2,3)4/h8-12,16H,1,13H2,2-7H3/t16-/m1/s1
InChIKeyTYRBHCKOOYRDSX-MRXNPFEDSA-N
MW320.51 g/mol
LogP4.52
Rot. Bonds6

About methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate

methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate (PubChem CID 99772457) has the molecular formula C18H28O3Si and a molecular weight of 320.51 g/mol. Its IUPAC name is methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
PubChem CID99772457
Molecular FormulaC18H28O3Si
Molecular Weight320.51 g/mol
Exact Mass320.18
IUPAC Namemethyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H28O3Si/c1-14(17(19)20-5)16(15-11-9-8-10-12-15)13-21-22(6,7)18(2,3)4/h8-12,16H,1,13H2,2-7H3/t16-/m1/s1
InChIKeyTYRBHCKOOYRDSX-MRXNPFEDSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772458
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate
CID 45142046
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
methyl 2-benzhydrylprop-2-enoate
CID 67016942
tert-butyl-(2-dimethoxyphosphoryl-2-phenylethoxy)-dimethylsilane
CID 15108856
methyl 2-methylidene-3-phenyldecanoate
CID 54497429
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
methyl 2-phenyl-3-trimethylsilyloxypropanoate
CID 552740
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
CID 23729831
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate?
The IUPAC name of methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate (CID 99772457) is methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate.
What is the SMILES notation for methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate?
The canonical SMILES for methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate is C=C(C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate?
The InChIKey is TYRBHCKOOYRDSX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28O3Si/c1-14(17(19)20-5)16(15-11-9-8-10-12-15)13-21-22(6,7)18(2,3)4/h8-12,16H,1,13H2,2-7H3/t16-/m1/s1.
What are the key properties of methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate?
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate has a molecular weight of 320.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate is sourced from PubChem (CID 99772457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).