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

C19H26BNO4 — CID 132575396

IUPACmethyl (3R,4R)-4-phenyl-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](c2ccccc2)[C@@H](B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-13-21(17(22)23-5)12-11-15(16)14-9-7-6-8-10-14/h6-12,15-16H,13H2,1-5H3/t15-,16+/m1/s1
InChIKeyQOTCDHSIBBEFFV-CVEARBPZSA-N
MW343.23 g/mol
LogP3.83
Rot. Bonds2

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

methyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 132575396) has the molecular formula C19H26BNO4 and a molecular weight of 343.23 g/mol. Its IUPAC name is methyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID132575396
Molecular FormulaC19H26BNO4
Molecular Weight343.23 g/mol
Exact Mass343.20
IUPAC Namemethyl (3R,4R)-4-phenyl-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](c2ccccc2)[C@@H](B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-13-21(17(22)23-5)12-11-15(16)14-9-7-6-8-10-14/h6-12,15-16H,13H2,1-5H3/t15-,16+/m1/s1
InChIKeyQOTCDHSIBBEFFV-CVEARBPZSA-N
XLogP3.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R,4R)-4-phenyl-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 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
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
Tert-butyl 3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 59001780
tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydro-1H-pyrrole-1-carboxylate
CID 59001787
2-[2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl-methylcarbamic acid
CID 67448987
[2-[2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid
CID 67451964
(R)-tert-butyl 2-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propyl(methyl)carbamate
CID 68229079

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 132575396) is methyl (3R,4R)-4-phenyl-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 (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-phenyl-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](c2ccccc2)[C@@H](B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of methyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QOTCDHSIBBEFFV-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-13-21(17(22)23-5)12-11-15(16)14-9-7-6-8-10-14/h6-12,15-16H,13H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of methyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 343.23 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 132575396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).