methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate

C19H25BFNO4 — CID 154712118

IUPACmethyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=C[C@@H](c2ccc(F)cc2)[C@H](B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C19H25BFNO4/c1-18(2)19(3,4)26-20(25-18)16-12-22(17(23)24-5)11-10-15(16)13-6-8-14(21)9-7-13/h6-11,15-16H,12H2,1-5H3/t15-,16+/m0/s1
InChIKeyCOKPANLAQREABK-JKSUJKDBSA-N
MW361.22 g/mol
LogP3.97
Rot. Bonds2

About methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate

methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 154712118) has the molecular formula C19H25BFNO4 and a molecular weight of 361.22 g/mol. Its IUPAC name is methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID154712118
Molecular FormulaC19H25BFNO4
Molecular Weight361.22 g/mol
Exact Mass361.19
IUPAC Namemethyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=C[C@@H](c2ccc(F)cc2)[C@H](B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C19H25BFNO4/c1-18(2)19(3,4)26-20(25-18)16-12-22(17(23)24-5)11-10-15(16)13-6-8-14(21)9-7-13/h6-11,15-16H,12H2,1-5H3/t15-,16+/m0/s1
InChIKeyCOKPANLAQREABK-JKSUJKDBSA-N
XLogP3.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-Butyl 4-fluoro-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 89735167
Tert-butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)azetidine-1-carboxylate
CID 90202778
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
Tert-butyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 46911902
Tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
CID 155978461
tert-Butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 85470658
tert-Butyl (S)-4-(4-fluorophenyl)-3,4-dihydropyridine-1(2H)-carboxylate
CID 85470675
tert-Butyl (R)-4-(4-(trifluoromethyl)phenyl)-3,4-dihydropyridine-1(2H)-carboxylate
CID 85470677
Tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 59001780
tert-Butyl 4-(3-fluorophenyl)piperidine-1-carboxylate
CID 49760241
Tert-butyl 3-[2-(4-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
CID 57792000
tert-butyl 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate
CID 57882078

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 154712118) is methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1C=C[C@@H](c2ccc(F)cc2)[C@H](B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is COKPANLAQREABK-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H25BFNO4/c1-18(2)19(3,4)26-20(25-18)16-12-22(17(23)24-5)11-10-15(16)13-6-8-14(21)9-7-13/h6-11,15-16H,12H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 361.22 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154712118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).