methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate

C14H25F3O7SSi — CID 15546092

IUPACmethyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H25F3O7SSi/c1-8(24-26(6,7)13(2,3)4)9-10(11(22-9)12(18)21-5)23-25(19,20)14(15,16)17/h8-11H,1-7H3/t8-,9-,10+,11+/m0/s1
InChIKeyAKCRZHSDDKEGFX-UKKRHICBSA-N
MW422.49 g/mol
LogP2.57
Rot. Bonds6

About methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate

methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate (PubChem CID 15546092) has the molecular formula C14H25F3O7SSi and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate
PubChem CID15546092
Molecular FormulaC14H25F3O7SSi
Molecular Weight422.49 g/mol
Exact Mass422.10
IUPAC Namemethyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H25F3O7SSi/c1-8(24-26(6,7)13(2,3)4)9-10(11(22-9)12(18)21-5)23-25(19,20)14(15,16)17/h8-11H,1-7H3/t8-,9-,10+,11+/m0/s1
InChIKeyAKCRZHSDDKEGFX-UKKRHICBSA-N
XLogP2.57
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate (CID 15546092) is methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate is COC(=O)[C@@H]1O[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate?
The InChIKey is AKCRZHSDDKEGFX-UKKRHICBSA-N. The full InChI is InChI=1S/C14H25F3O7SSi/c1-8(24-26(6,7)13(2,3)4)9-10(11(22-9)12(18)21-5)23-25(19,20)14(15,16)17/h8-11H,1-7H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate?
methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(trifluoromethylsulfonyloxy)oxetane-2-carboxylate is sourced from PubChem (CID 15546092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).