methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

C27H34F3NO6SSi — CID 11169240

IUPACmethyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F3NO6SSi/c1-6-20-17-18-24(37-38(33,34)27(28,29)30)31(25(32)35-5)23(20)19-36-39(26(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,18,20,23H,6,17,19H2,1-5H3/t20-,23-/m1/s1
InChIKeyKUGAUPVDMMHREY-NFBKMPQASA-N
MW585.72 g/mol
LogP5.14
Rot. Bonds8

About methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11169240) has the molecular formula C27H34F3NO6SSi and a molecular weight of 585.72 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID11169240
Molecular FormulaC27H34F3NO6SSi
Molecular Weight585.72 g/mol
Exact Mass585.18
IUPAC Namemethyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34F3NO6SSi/c1-6-20-17-18-24(37-38(33,34)27(28,29)30)31(25(32)35-5)23(20)19-36-39(26(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,18,20,23H,6,17,19H2,1-5H3/t20-,23-/m1/s1
InChIKeyKUGAUPVDMMHREY-NFBKMPQASA-N
XLogP5.14
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-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 (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 11169240) is methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is CC[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KUGAUPVDMMHREY-NFBKMPQASA-N. The full InChI is InChI=1S/C27H34F3NO6SSi/c1-6-20-17-18-24(37-38(33,34)27(28,29)30)31(25(32)35-5)23(20)19-36-39(26(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,18,20,23H,6,17,19H2,1-5H3/t20-,23-/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 585.72 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11169240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).