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

C22H24N2O5 — CID 24881762

IUPACtert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=C[C@H](c2ccc([N+](=O)[O-])cc2)C[C@H]1O
InChIInChI=1S/C22H24N2O5/c1-22(2,3)29-21(26)23-19(16-7-5-4-6-8-16)13-17(14-20(23)25)15-9-11-18(12-10-15)24(27)28/h4-13,17,20,25H,14H2,1-3H3/t17-,20+/m0/s1
InChIKeyMJZPGLJBPQLNAQ-FXAWDEMLSA-N
MW396.44 g/mol
LogP4.68
Rot. Bonds3

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

tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 24881762) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID24881762
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nametert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=C[C@H](c2ccc([N+](=O)[O-])cc2)C[C@H]1O
InChIInChI=1S/C22H24N2O5/c1-22(2,3)29-21(26)23-19(16-7-5-4-6-8-16)13-17(14-20(23)25)15-9-11-18(12-10-15)24(27)28/h4-13,17,20,25H,14H2,1-3H3/t17-,20+/m0/s1
InChIKeyMJZPGLJBPQLNAQ-FXAWDEMLSA-N
XLogP4.68
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 24881762) is tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(c2ccccc2)=C[C@H](c2ccc([N+](=O)[O-])cc2)C[C@H]1O.
What is the InChIKey of tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MJZPGLJBPQLNAQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-22(2,3)29-21(26)23-19(16-7-5-4-6-8-16)13-17(14-20(23)25)15-9-11-18(12-10-15)24(27)28/h4-13,17,20,25H,14H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-hydroxy-4-(4-nitrophenyl)-6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 24881762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).