[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate

C31H47NO5Si — CID 57181503

IUPAC[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate
SMILESCCCCN1C[C@H](OC(=O)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H47NO5Si/c1-8-9-20-32-21-26(37-29(35)30(2,3)4)28(34)27(33)25(32)22-36-38(31(5,6)7,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-28,33-34H,8-9,20-22H2,1-7H3/t25-,26+,27-,28-/m1/s1
InChIKeyKVJQZCZUZYPYIN-JUDWXZBOSA-N
MW541.81 g/mol
LogP3.73
Rot. Bonds9

About [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate

[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 57181503) has the molecular formula C31H47NO5Si and a molecular weight of 541.81 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate
PubChem CID57181503
Molecular FormulaC31H47NO5Si
Molecular Weight541.81 g/mol
Exact Mass541.32
IUPAC Name[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate
SMILESCCCCN1C[C@H](OC(=O)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H47NO5Si/c1-8-9-20-32-21-26(37-29(35)30(2,3)4)28(34)27(33)25(32)22-36-38(31(5,6)7,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-28,33-34H,8-9,20-22H2,1-7H3/t25-,26+,27-,28-/m1/s1
InChIKeyKVJQZCZUZYPYIN-JUDWXZBOSA-N
XLogP3.73
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.81
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-1-butyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-3,4,5-triol
CID 22856139
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2-ethylbutyl)piperidine-3,4,5-triol
CID 22869108
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-nonylpiperidine-3,4,5-triol
CID 53785358
(2R,3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hexylpiperidine-3,4,5-triol
CID 53816583
[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate
CID 57165871
[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate
CID 57295399
(1R,4R,5R,6S)-3-butyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptan-5-ol
CID 88376292
(3R,4R,5S)-1-butyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-3,4,5-triol
CID 173327169
(3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-nonylpiperidine-3,4,5-triol
CID 173327182
(3R,4R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hexylpiperidine-3,4,5-triol
CID 173327186
(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(hydroxymethyl)-3-methylmorpholine-4-carboxylic acid
CID 173653483
(6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10884442

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate (CID 57181503) is [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate is CCCCN1C[C@H](OC(=O)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is KVJQZCZUZYPYIN-JUDWXZBOSA-N. The full InChI is InChI=1S/C31H47NO5Si/c1-8-9-20-32-21-26(37-29(35)30(2,3)4)28(34)27(33)25(32)22-36-38(31(5,6)7,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-28,33-34H,8-9,20-22H2,1-7H3/t25-,26+,27-,28-/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate?
[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 541.81 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 57181503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).