tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate

C22H24BrNO3 — CID 135053894

IUPACtert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(Br)cc2)=C[C@H](c2ccccc2)C[C@@H]1O
InChIInChI=1S/C22H24BrNO3/c1-22(2,3)27-21(26)24-19(16-9-11-18(23)12-10-16)13-17(14-20(24)25)15-7-5-4-6-8-15/h4-13,17,20,25H,14H2,1-3H3/t17-,20-/m0/s1
InChIKeyQRHSQOZWQWIZHL-PXNSSMCTSA-N
MW430.34 g/mol
LogP5.53
Rot. Bonds2

About tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 135053894) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID135053894
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Nametert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(Br)cc2)=C[C@H](c2ccccc2)C[C@@H]1O
InChIInChI=1S/C22H24BrNO3/c1-22(2,3)27-21(26)24-19(16-9-11-18(23)12-10-16)13-17(14-20(24)25)15-7-5-4-6-8-15/h4-13,17,20,25H,14H2,1-3H3/t17-,20-/m0/s1
InChIKeyQRHSQOZWQWIZHL-PXNSSMCTSA-N
XLogP5.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 135053894) is tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(Br)cc2)=C[C@H](c2ccccc2)C[C@@H]1O.
What is the InChIKey of tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QRHSQOZWQWIZHL-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-22(2,3)27-21(26)24-19(16-9-11-18(23)12-10-16)13-17(14-20(24)25)15-7-5-4-6-8-15/h4-13,17,20,25H,14H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 430.34 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 135053894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).