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

C33H39NO5Si — CID 66590066

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1CC(c2cccc(-c3ccccc3)c2)=C(C(=O)O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H39NO5Si/c1-33(2,3)40(4,5)39-23-28-20-29(27-18-12-17-26(19-27)25-15-10-7-11-16-25)30(31(35)36)21-34(28)32(37)38-22-24-13-8-6-9-14-24/h6-19,28H,20-23H2,1-5H3,(H,35,36)
InChIKeyRWPKUMVSMKBLOG-UHFFFAOYSA-N
MW557.76 g/mol
LogP7.62
Rot. Bonds8

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

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 66590066) has the molecular formula C33H39NO5Si and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID66590066
Molecular FormulaC33H39NO5Si
Molecular Weight557.76 g/mol
Exact Mass557.26
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1CC(c2cccc(-c3ccccc3)c2)=C(C(=O)O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H39NO5Si/c1-33(2,3)40(4,5)39-23-28-20-29(27-18-12-17-26(19-27)25-15-10-7-11-16-25)30(31(35)36)21-34(28)32(37)38-22-24-13-8-6-9-14-24/h6-19,28H,20-23H2,1-5H3,(H,35,36)
InChIKeyRWPKUMVSMKBLOG-UHFFFAOYSA-N
XLogP7.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 66590066) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is CC(C)(C)[Si](C)(C)OCC1CC(c2cccc(-c3ccccc3)c2)=C(C(=O)O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is RWPKUMVSMKBLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5Si/c1-33(2,3)40(4,5)39-23-28-20-29(27-18-12-17-26(19-27)25-15-10-7-11-16-25)30(31(35)36)21-34(28)32(37)38-22-24-13-8-6-9-14-24/h6-19,28H,20-23H2,1-5H3,(H,35,36).
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 557.76 g/mol, XLogP of 7.62, 8 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]-1-phenylmethoxycarbonyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 66590066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).