2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid

C28H39NO5Si — CID 66589847

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C1C(c2cccc(-c3ccccc3)c2)CCN(C(=O)O)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-7-33-26(30)25-23(22-15-11-14-21(18-22)20-12-9-8-10-13-20)16-17-29(27(31)32)24(25)19-34-35(5,6)28(2,3)4/h8-15,18,23-25H,7,16-17,19H2,1-6H3,(H,31,32)
InChIKeyOFCLZTBXBBELOI-UHFFFAOYSA-N
MW497.71 g/mol
LogP6.39
Rot. Bonds7

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid (PubChem CID 66589847) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid
PubChem CID66589847
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C1C(c2cccc(-c3ccccc3)c2)CCN(C(=O)O)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-7-33-26(30)25-23(22-15-11-14-21(18-22)20-12-9-8-10-13-20)16-17-29(27(31)32)24(25)19-34-35(5,6)28(2,3)4/h8-15,18,23-25H,7,16-17,19H2,1-6H3,(H,31,32)
InChIKeyOFCLZTBXBBELOI-UHFFFAOYSA-N
XLogP6.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 56.39
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]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid (CID 66589847) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid is CCOC(=O)C1C(c2cccc(-c3ccccc3)c2)CCN(C(=O)O)C1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid?
The InChIKey is OFCLZTBXBBELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-7-33-26(30)25-23(22-15-11-14-21(18-22)20-12-9-8-10-13-20)16-17-29(27(31)32)24(25)19-34-35(5,6)28(2,3)4/h8-15,18,23-25H,7,16-17,19H2,1-6H3,(H,31,32).
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid has a molecular weight of 497.71 g/mol, XLogP of 6.39, 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]-3-ethoxycarbonyl-4-(3-phenylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66589847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).