1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol

C43H47NO3 — CID 139787605

IUPAC1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
SMILESCOc1ccc(C2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(Cc3ccccc3)C(C(C)(C)C)C2O)cc1
InChIInChI=1S/C43H47NO3/c1-42(2,3)41-40(45)39(33-25-27-38(46-4)28-26-33)34(30-44(41)29-32-17-9-5-10-18-32)31-47-43(35-19-11-6-12-20-35,36-21-13-7-14-22-36)37-23-15-8-16-24-37/h5-28,34,39-41,45H,29-31H2,1-4H3
InChIKeyXJAQALXQDGYUCC-UHFFFAOYSA-N
MW625.85 g/mol
LogP8.70
Rot. Bonds10

About 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol

1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol (PubChem CID 139787605) has the molecular formula C43H47NO3 and a molecular weight of 625.85 g/mol. Its IUPAC name is 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
PubChem CID139787605
Molecular FormulaC43H47NO3
Molecular Weight625.85 g/mol
Exact Mass625.36
IUPAC Name1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
SMILESCOc1ccc(C2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(Cc3ccccc3)C(C(C)(C)C)C2O)cc1
InChIInChI=1S/C43H47NO3/c1-42(2,3)41-40(45)39(33-25-27-38(46-4)28-26-33)34(30-44(41)29-32-17-9-5-10-18-32)31-47-43(35-19-11-6-12-20-35,36-21-13-7-14-22-36)37-23-15-8-16-24-37/h5-28,34,39-41,45H,29-31H2,1-4H3
InChIKeyXJAQALXQDGYUCC-UHFFFAOYSA-N
XLogP8.70
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 58.70
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol?
The IUPAC name of 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol (CID 139787605) is 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol.
What is the SMILES notation for 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol?
The canonical SMILES for 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol is COc1ccc(C2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(Cc3ccccc3)C(C(C)(C)C)C2O)cc1.
What is the InChIKey of 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol?
The InChIKey is XJAQALXQDGYUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47NO3/c1-42(2,3)41-40(45)39(33-25-27-38(46-4)28-26-33)34(30-44(41)29-32-17-9-5-10-18-32)31-47-43(35-19-11-6-12-20-35,36-21-13-7-14-22-36)37-23-15-8-16-24-37/h5-28,34,39-41,45H,29-31H2,1-4H3.
What are the key properties of 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol?
1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol has a molecular weight of 625.85 g/mol, XLogP of 8.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol is sourced from PubChem (CID 139787605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).