methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate

C25H29BBrNO4 — CID 162412198

IUPACmethyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)=CCN1c1ccc(Br)cc1
InChIInChI=1S/C25H29BBrNO4/c1-24(2)25(3,4)32-26(31-24)19-8-6-17(7-9-19)18-14-15-28(22(16-18)23(29)30-5)21-12-10-20(27)11-13-21/h6-14,22H,15-16H2,1-5H3/t22-/m0/s1
InChIKeyLWYYDGYGSSVPER-QFIPXVFZSA-N
MW498.23 g/mol
LogP4.58
Rot. Bonds4

About methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate

methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 162412198) has the molecular formula C25H29BBrNO4 and a molecular weight of 498.23 g/mol. Its IUPAC name is methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID162412198
Molecular FormulaC25H29BBrNO4
Molecular Weight498.23 g/mol
Exact Mass497.14
IUPAC Namemethyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)=CCN1c1ccc(Br)cc1
InChIInChI=1S/C25H29BBrNO4/c1-24(2)25(3,4)32-26(31-24)19-8-6-17(7-9-19)18-14-15-28(22(16-18)23(29)30-5)21-12-10-20(27)11-13-21/h6-14,22H,15-16H2,1-5H3/t22-/m0/s1
InChIKeyLWYYDGYGSSVPER-QFIPXVFZSA-N
XLogP4.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.23
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162412199
methyl 2-(4-bromo-N-methylanilino)-2-phenylacetate
CID 162419710
2-(4-Bromo-phenylamino)-3-phenyl-propionic acid tert-butyl ester
CID 20779316
ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate
CID 58008258
tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate
CID 59121699
methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate
CID 91229008
(4-bromophenyl)boronic acid;tert-butyl (2S)-2-amino-3-phenylpropanoate;tert-butyl (2S)-2-(4-bromoanilino)-3-phenylpropanoate
CID 160378510
methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate
CID 170555311
Methyl 2-(4-bromoanilino)-4,4-diphenylbutanoate
CID 171784704
ethyl (2R,3R)-1-(4-bromophenyl)-3-phenylaziridine-2-carboxylate
CID 15864085
ethyl (2R,3R)-2-(4-bromoanilino)-3-phenylpent-4-enoate
CID 60203893
Methyl 2-(4-bromoanilino)-3-phenylpropanoate
CID 60993694

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate (CID 162412198) is methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate is COC(=O)[C@@H]1CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)=CCN1c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is LWYYDGYGSSVPER-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29BBrNO4/c1-24(2)25(3,4)32-26(31-24)19-8-6-17(7-9-19)18-14-15-28(22(16-18)23(29)30-5)21-12-10-20(27)11-13-21/h6-14,22H,15-16H2,1-5H3/t22-/m0/s1.
What are the key properties of methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate?
methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 498.23 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 162412198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).