methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate

C17H25F3O3Si — CID 175036286

IUPACmethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)C[C@H](Cc1cc(F)c(F)cc1F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H25F3O3Si/c1-17(2,3)24(5,6)23-12(9-16(21)22-4)7-11-8-14(19)15(20)10-13(11)18/h8,10,12H,7,9H2,1-6H3/t12-/m0/s1
InChIKeyDVVYFUPKCFMOHP-LBPRGKRZSA-N
MW362.46 g/mol
LogP4.60
Rot. Bonds6

About methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate

methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 175036286) has the molecular formula C17H25F3O3Si and a molecular weight of 362.46 g/mol. Its IUPAC name is methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID175036286
Molecular FormulaC17H25F3O3Si
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Namemethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)C[C@H](Cc1cc(F)c(F)cc1F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H25F3O3Si/c1-17(2,3)24(5,6)23-12(9-16(21)22-4)7-11-8-14(19)15(20)10-13(11)18/h8,10,12H,7,9H2,1-6H3/t12-/m0/s1
InChIKeyDVVYFUPKCFMOHP-LBPRGKRZSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-5-oxohexanoate
CID 89272980
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 102115680
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-5-enoate
CID 10424227
deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate
CID 161088796
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
CID 90371671
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
CID 10267051
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
methyl (3R,4S)-3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoropentanoate
CID 59806230
[(2S)-4-(methoxyamino)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl] methanesulfonate
CID 88546260

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate (CID 175036286) is methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate is COC(=O)C[C@H](Cc1cc(F)c(F)cc1F)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is DVVYFUPKCFMOHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25F3O3Si/c1-17(2,3)24(5,6)23-12(9-16(21)22-4)7-11-8-14(19)15(20)10-13(11)18/h8,10,12H,7,9H2,1-6H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate?
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 362.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 175036286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).