2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C28H37NO5Si — CID 123696121

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C28H37NO5Si/c1-7-33-26(30)25-18-29(27(31)32)23(19-34-35(5,6)28(2,3)4)17-24(25)22-15-11-14-21(16-22)20-12-9-8-10-13-20/h8-16,23H,7,17-19H2,1-6H3,(H,31,32)
InChIKeyWJDRHHJTODIGBT-UHFFFAOYSA-N
MW495.69 g/mol
LogP6.44
Rot. Bonds7

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 123696121) has the molecular formula C28H37NO5Si and a molecular weight of 495.69 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID123696121
Molecular FormulaC28H37NO5Si
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C28H37NO5Si/c1-7-33-26(30)25-18-29(27(31)32)23(19-34-35(5,6)28(2,3)4)17-24(25)22-15-11-14-21(16-22)20-12-9-8-10-13-20/h8-16,23H,7,17-19H2,1-6H3,(H,31,32)
InChIKeyWJDRHHJTODIGBT-UHFFFAOYSA-N
XLogP6.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-propylpiperidine-1-carboxylate
CID 11585040
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 59177377
1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59177402
1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59177621
1-O-tert-butyl 5-O-methyl 3-(2-methoxyethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59375234
1-O-tert-butyl 5-O-methyl 4-(3-phenylphenyl)-3-(2-trimethylsilylethoxymethyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59375250
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 66589846
2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid
CID 66589847
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 66589851
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 66590066
1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 66590079
1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 66593721

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 123696121) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)CC(CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C1.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is WJDRHHJTODIGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5Si/c1-7-33-26(30)25-18-29(27(31)32)23(19-34-35(5,6)28(2,3)4)17-24(25)22-15-11-14-21(16-22)20-12-9-8-10-13-20/h8-16,23H,7,17-19H2,1-6H3,(H,31,32).
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 495.69 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 123696121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).