(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine

C36H42N2O3S — CID 155286497

IUPAC(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCN(c2ccsc2)C1
InChIInChI=1S/C36H42N2O3S/c1-28-35(40-25-30-13-7-3-8-14-30)36(41-26-31-15-9-4-10-16-31)34(39-24-29-11-5-2-6-12-29)23-38(28)22-32-17-19-37(21-32)33-18-20-42-27-33/h2-16,18,20,27-28,32,34-36H,17,19,21-26H2,1H3/t28-,32?,34+,35-,36-/m1/s1
InChIKeyQPBBFKRAEPQLBB-AGMZGLBISA-N
MW582.81 g/mol
LogP7.03
Rot. Bonds12

About (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine

(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine (PubChem CID 155286497) has the molecular formula C36H42N2O3S and a molecular weight of 582.81 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine
PubChem CID155286497
Molecular FormulaC36H42N2O3S
Molecular Weight582.81 g/mol
Exact Mass582.29
IUPAC Name(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCN(c2ccsc2)C1
InChIInChI=1S/C36H42N2O3S/c1-28-35(40-25-30-13-7-3-8-14-30)36(41-26-31-15-9-4-10-16-31)34(39-24-29-11-5-2-6-12-29)23-38(28)22-32-17-19-37(21-32)33-18-20-42-27-33/h2-16,18,20,27-28,32,34-36H,17,19,21-26H2,1H3/t28-,32?,34+,35-,36-/m1/s1
InChIKeyQPBBFKRAEPQLBB-AGMZGLBISA-N
XLogP7.03
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 155721008
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
CID 155721114
2-methyl-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155721185
2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 175706798
2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 155286505
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 155286796
2-methyl-2-phenylmethoxy-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine
CID 175211306
[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 155721033
(2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
CID 155721159
N-benzyl-1-thiophen-3-ylpiperidin-3-amine
CID 83993766
tert-butyl (3S)-3-[[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 157039774
(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155286620

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine?
The IUPAC name of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine (CID 155286497) is (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine?
The canonical SMILES for (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine is C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCN(c2ccsc2)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine?
The InChIKey is QPBBFKRAEPQLBB-AGMZGLBISA-N. The full InChI is InChI=1S/C36H42N2O3S/c1-28-35(40-25-30-13-7-3-8-14-30)36(41-26-31-15-9-4-10-16-31)34(39-24-29-11-5-2-6-12-29)23-38(28)22-32-17-19-37(21-32)33-18-20-42-27-33/h2-16,18,20,27-28,32,34-36H,17,19,21-26H2,1H3/t28-,32?,34+,35-,36-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine?
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine has a molecular weight of 582.81 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine is sourced from PubChem (CID 155286497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).