methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate

C31H47NO4Si — CID 11191714

IUPACmethyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCC[C@@H]1C[C@@H](CC)[C@H](CCCO)N(C(=O)OC)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H47NO4Si/c1-7-24-22-25(8-2)29(32(30(34)35-6)28(24)20-15-21-33)23-36-37(31(3,4)5,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,24-25,28-29,33H,7-8,15,20-23H2,1-6H3/t24-,25-,28+,29-/m1/s1
InChIKeyGJRRJTYUGDFPCK-JFIAXGOJSA-N
MW525.81 g/mol
LogP5.60
Rot. Bonds10

About methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate

methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate (PubChem CID 11191714) has the molecular formula C31H47NO4Si and a molecular weight of 525.81 g/mol. Its IUPAC name is methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate
PubChem CID11191714
Molecular FormulaC31H47NO4Si
Molecular Weight525.81 g/mol
Exact Mass525.33
IUPAC Namemethyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate
SMILESCC[C@@H]1C[C@@H](CC)[C@H](CCCO)N(C(=O)OC)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H47NO4Si/c1-7-24-22-25(8-2)29(32(30(34)35-6)28(24)20-15-21-33)23-36-37(31(3,4)5,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,24-25,28-29,33H,7-8,15,20-23H2,1-6H3/t24-,25-,28+,29-/m1/s1
InChIKeyGJRRJTYUGDFPCK-JFIAXGOJSA-N
XLogP5.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.81
LogP ≤ 55.60
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 methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate?
The IUPAC name of methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate (CID 11191714) is methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate is CC[C@@H]1C[C@@H](CC)[C@H](CCCO)N(C(=O)OC)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate?
The InChIKey is GJRRJTYUGDFPCK-JFIAXGOJSA-N. The full InChI is InChI=1S/C31H47NO4Si/c1-7-24-22-25(8-2)29(32(30(34)35-6)28(24)20-15-21-33)23-36-37(31(3,4)5,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,24-25,28-29,33H,7-8,15,20-23H2,1-6H3/t24-,25-,28+,29-/m1/s1.
What are the key properties of methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate?
methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate has a molecular weight of 525.81 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-diethyl-6-(3-hydroxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 11191714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).