(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol

C39H39NO3 — CID 67496163

IUPAC(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
SMILESCOc1ccc([C@@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(Cc3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C39H39NO3/c1-42-36-24-22-31(23-25-36)38-32(27-40(28-37(38)41)26-30-14-6-2-7-15-30)29-43-39(33-16-8-3-9-17-33,34-18-10-4-11-19-34)35-20-12-5-13-21-35/h2-25,32,37-38,41H,26-29H2,1H3/t32-,37+,38+/m0/s1
InChIKeyKJYNKGDPPQZHPR-WXUYMIOXSA-N
MW569.75 g/mol
LogP7.28
Rot. Bonds10

About (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol

(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol (PubChem CID 67496163) has the molecular formula C39H39NO3 and a molecular weight of 569.75 g/mol. Its IUPAC name is (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
PubChem CID67496163
Molecular FormulaC39H39NO3
Molecular Weight569.75 g/mol
Exact Mass569.29
IUPAC Name(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
SMILESCOc1ccc([C@@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(Cc3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C39H39NO3/c1-42-36-24-22-31(23-25-36)38-32(27-40(28-37(38)41)26-30-14-6-2-7-15-30)29-43-39(33-16-8-3-9-17-33,34-18-10-4-11-19-34)35-20-12-5-13-21-35/h2-25,32,37-38,41H,26-29H2,1H3/t32-,37+,38+/m0/s1
InChIKeyKJYNKGDPPQZHPR-WXUYMIOXSA-N
XLogP7.28
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-(trityloxymethyl)piperidin-3-ol
CID 66885863
1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
CID 139787605
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
1-benzyl-4-(4-hydroxyphenyl)piperidine-3,5-diol
CID 22127210
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
(3R,4S,5R,6R)-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(trityloxymethyl)oxan-2-ol
CID 10897967
benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate
CID 140545546
1-benzylazepane-3,4,5,6-tetrol
CID 18417354

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol?
The IUPAC name of (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol (CID 67496163) is (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol?
The canonical SMILES for (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol is COc1ccc([C@@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(Cc3ccccc3)C[C@H]2O)cc1.
What is the InChIKey of (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol?
The InChIKey is KJYNKGDPPQZHPR-WXUYMIOXSA-N. The full InChI is InChI=1S/C39H39NO3/c1-42-36-24-22-31(23-25-36)38-32(27-40(28-37(38)41)26-30-14-6-2-7-15-30)29-43-39(33-16-8-3-9-17-33,34-18-10-4-11-19-34)35-20-12-5-13-21-35/h2-25,32,37-38,41H,26-29H2,1H3/t32-,37+,38+/m0/s1.
What are the key properties of (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol?
(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol has a molecular weight of 569.75 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol is sourced from PubChem (CID 67496163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).