benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate

C35H37NO6 — CID 53355865

IUPACbenzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C35H37NO6/c37-22-31-33(40-24-28-15-7-2-8-16-28)34(41-25-29-17-9-3-10-18-29)32(39-23-27-13-5-1-6-14-27)21-36(31)35(38)42-26-30-19-11-4-12-20-30/h1-20,31-34,37H,21-26H2/t31-,32+,33+,34+/m0/s1
InChIKeyDDSFEAQSPKPXDW-KRFMAMIKSA-N
MW567.68 g/mol
LogP5.76
Rot. Bonds12

About benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate

benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate (PubChem CID 53355865) has the molecular formula C35H37NO6 and a molecular weight of 567.68 g/mol. Its IUPAC name is benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
PubChem CID53355865
Molecular FormulaC35H37NO6
Molecular Weight567.68 g/mol
Exact Mass567.26
IUPAC Namebenzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C35H37NO6/c37-22-31-33(40-24-28-15-7-2-8-16-28)34(41-25-29-17-9-3-10-18-29)32(39-23-27-13-5-1-6-14-27)21-36(31)35(38)42-26-30-19-11-4-12-20-30/h1-20,31-34,37H,21-26H2/t31-,32+,33+,34+/m0/s1
InChIKeyDDSFEAQSPKPXDW-KRFMAMIKSA-N
XLogP5.76
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 101009575
benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
CID 11721325
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate
CID 177120737
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 102526085
benzyl (2R,3R,4R)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 86602923
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87455637
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate (CID 53355865) is benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CO.
What is the InChIKey of benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The InChIKey is DDSFEAQSPKPXDW-KRFMAMIKSA-N. The full InChI is InChI=1S/C35H37NO6/c37-22-31-33(40-24-28-15-7-2-8-16-28)34(41-25-29-17-9-3-10-18-29)32(39-23-27-13-5-1-6-14-27)21-36(31)35(38)42-26-30-19-11-4-12-20-30/h1-20,31-34,37H,21-26H2/t31-,32+,33+,34+/m0/s1.
What are the key properties of benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate has a molecular weight of 567.68 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 53355865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).