dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate

C42H41NO7 — CID 126961871

IUPACdibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C42H41NO7/c44-41(49-30-35-22-12-4-13-23-35)38-40(48-29-34-20-10-3-11-21-34)39(47-28-33-18-8-2-9-19-33)37(46-27-32-16-6-1-7-17-32)26-43(38)42(45)50-31-36-24-14-5-15-25-36/h1-25,37-40H,26-31H2/t37-,38-,39+,40+/m0/s1
InChIKeyDFTIBATXQSAVLD-JPYDVTDNSA-N
MW671.79 g/mol
LogP7.51
Rot. Bonds14

About dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate

dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate (PubChem CID 126961871) has the molecular formula C42H41NO7 and a molecular weight of 671.79 g/mol. Its IUPAC name is dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate
PubChem CID126961871
Molecular FormulaC42H41NO7
Molecular Weight671.79 g/mol
Exact Mass671.29
IUPAC Namedibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C42H41NO7/c44-41(49-30-35-22-12-4-13-23-35)38-40(48-29-34-20-10-3-11-21-34)39(47-28-33-18-8-2-9-19-33)37(46-27-32-16-6-1-7-17-32)26-43(38)42(45)50-31-36-24-14-5-15-25-36/h1-25,37-40H,26-31H2/t37-,38-,39+,40+/m0/s1
InChIKeyDFTIBATXQSAVLD-JPYDVTDNSA-N
XLogP7.51
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.79
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 14351696
benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
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benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-methylhexanoyl]amino]propanoate
CID 58018259
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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate (CID 126961871) is dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate is O=C(OCc1ccccc1)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate?
The InChIKey is DFTIBATXQSAVLD-JPYDVTDNSA-N. The full InChI is InChI=1S/C42H41NO7/c44-41(49-30-35-22-12-4-13-23-35)38-40(48-29-34-20-10-3-11-21-34)39(47-28-33-18-8-2-9-19-33)37(46-27-32-16-6-1-7-17-32)26-43(38)42(45)50-31-36-24-14-5-15-25-36/h1-25,37-40H,26-31H2/t37-,38-,39+,40+/m0/s1.
What are the key properties of dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate?
dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate has a molecular weight of 671.79 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 126961871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).