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

C31H48N2O5Si — CID 57295399

IUPAC[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CN(CCCC)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H48N2O5Si/c1-6-8-20-32-30(36)38-27-22-33(21-9-7-2)26(28(34)29(27)35)23-37-39(31(3,4)5,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,26-29,34-35H,6-9,20-23H2,1-5H3,(H,32,36)/t26-,27+,28-,29-/m1/s1
InChIKeyWLTQYCWNWLPTIV-VJLHXPKFSA-N
MW556.82 g/mol
LogP3.66
Rot. Bonds12

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

[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate (PubChem CID 57295399) has the molecular formula C31H48N2O5Si and a molecular weight of 556.82 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate
PubChem CID57295399
Molecular FormulaC31H48N2O5Si
Molecular Weight556.82 g/mol
Exact Mass556.33
IUPAC Name[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CN(CCCC)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H48N2O5Si/c1-6-8-20-32-30(36)38-27-22-33(21-9-7-2)26(28(34)29(27)35)23-37-39(31(3,4)5,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,26-29,34-35H,6-9,20-23H2,1-5H3,(H,32,36)/t26-,27+,28-,29-/m1/s1
InChIKeyWLTQYCWNWLPTIV-VJLHXPKFSA-N
XLogP3.66
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.82
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-ethyl-1,3-oxazolidin-2-one
CID 11281400
tert-butyl N-[(1S)-1-[(4R,5R)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 56926559
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 56926560
tert-butyl N-[(1S,2S,3S,4S,6S)-2-[tert-butyl(diphenyl)silyl]oxy-3,4,6-trihydroxycyclohexyl]carbamate
CID 102450333
tert-butyl N-[(1S,2S,3S,4S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-3,4,6-trihydroxycyclohexyl]carbamate
CID 134837648
tert-butyl N-[(1S,2R,3R,4R,6R)-2-[tert-butyl(diphenyl)silyl]oxy-3,4,6-trihydroxycyclohexyl]carbamate
CID 134837686
tert-butyl N-[(1S,2R,6S)-2-[tert-butyl(diphenyl)silyl]oxy-3,4,6-trihydroxycyclohexyl]carbamate
CID 134837687
tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxypentan-2-yl]carbamate
CID 162415524
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypiperidine-1-carboxylate
CID 11431341
TrocNH(-2d)Hex-O-TBDPS
CID 11678766
tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate
CID 51031741
[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] 2-methylpropyl carbonate
CID 57165871

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] N-butylcarbamate?
The IUPAC name of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate (CID 57295399) is [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate.
What is the SMILES notation for [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate?
The canonical SMILES for [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@H]1CN(CCCC)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate?
The InChIKey is WLTQYCWNWLPTIV-VJLHXPKFSA-N. The full InChI is InChI=1S/C31H48N2O5Si/c1-6-8-20-32-30(36)38-27-22-33(21-9-7-2)26(28(34)29(27)35)23-37-39(31(3,4)5,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,26-29,34-35H,6-9,20-23H2,1-5H3,(H,32,36)/t26-,27+,28-,29-/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] N-butylcarbamate?
[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate has a molecular weight of 556.82 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 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] N-butylcarbamate is sourced from PubChem (CID 57295399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).