1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine

C36H48N2O3 — CID 102409366

IUPAC1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](OCc2ccc(C(C)ON3C(C)(C)CCCC3(C)C)cc2)CN1
InChIInChI=1S/C36H48N2O3/c1-27(41-38-34(2,3)22-13-23-35(38,4)5)29-20-18-28(19-21-29)26-40-32-24-33(37-25-32)36(39-6,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-12,14-21,27,32-33,37H,13,22-26H2,1-6H3/t27?,32-,33+/m1/s1
InChIKeyQANQVBKYURSUKJ-LVRGLEEESA-N
MW556.79 g/mol
LogP7.56
Rot. Bonds10

About 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine

1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine (PubChem CID 102409366) has the molecular formula C36H48N2O3 and a molecular weight of 556.79 g/mol. Its IUPAC name is 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine
PubChem CID102409366
Molecular FormulaC36H48N2O3
Molecular Weight556.79 g/mol
Exact Mass556.37
IUPAC Name1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](OCc2ccc(C(C)ON3C(C)(C)CCCC3(C)C)cc2)CN1
InChIInChI=1S/C36H48N2O3/c1-27(41-38-34(2,3)22-13-23-35(38,4)5)29-20-18-28(19-21-29)26-40-32-24-33(37-25-32)36(39-6,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-12,14-21,27,32-33,37H,13,22-26H2,1-6H3/t27?,32-,33+/m1/s1
InChIKeyQANQVBKYURSUKJ-LVRGLEEESA-N
XLogP7.56
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-[[3,5-bis[[4-[1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine
CID 101371646
[4-[1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]methanol
CID 11666460
1-[1-[4-[[3-[3,5-bis[3,5-bis[[4-[1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]methoxy]phenoxy]phenoxy]-5-[[4-[1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]methoxy]phenoxy]methyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine
CID 102245531
2,2,6,6-tetramethyl-1-[1-[4-[4-[4-[1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]phenyl]phenyl]ethoxy]piperidine
CID 154573678
(2S)-2-[methoxy(diphenyl)methyl]-4-methylpyrrolidine
CID 134941319
4-phenylmethoxy-2-propan-2-ylpyrrolidine
CID 23588974
4-ethoxy-2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidine
CID 89097657
1-[1-(4-ethenylphenyl)ethoxy]-2,2,6,6-tetramethylpiperidine
CID 102123971
tris[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] phosphite
CID 54125950
methoxymethane;2,2,6,6-tetramethyl-1-phenylmethoxypiperidine
CID 142146292
(2R,4R)-2-ethyl-4-phenylmethoxypyrrolidine
CID 71204325
(2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine
CID 101274521

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine (CID 102409366) is 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine is COC(c1ccccc1)(c1ccccc1)[C@@H]1C[C@@H](OCc2ccc(C(C)ON3C(C)(C)CCCC3(C)C)cc2)CN1.
What is the InChIKey of 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine?
The InChIKey is QANQVBKYURSUKJ-LVRGLEEESA-N. The full InChI is InChI=1S/C36H48N2O3/c1-27(41-38-34(2,3)22-13-23-35(38,4)5)29-20-18-28(19-21-29)26-40-32-24-33(37-25-32)36(39-6,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-12,14-21,27,32-33,37H,13,22-26H2,1-6H3/t27?,32-,33+/m1/s1.
What are the key properties of 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine?
1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine has a molecular weight of 556.79 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[(3R,5S)-5-[methoxy(diphenyl)methyl]pyrrolidin-3-yl]oxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 102409366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).