(3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine

C28H34N2O — CID 69355796

IUPAC(3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine
SMILESC[C@@H]1CN(CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)N1
InChIInChI=1S/C28H34N2O/c1-23-21-30(22-24(2)29-23)19-12-20-31-28(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23-24,29H,12,19-22H2,1-2H3/t23-,24+
InChIKeyXXFDXXOWHCFVSP-PSWAGMNNSA-N
MW414.59 g/mol
LogP5.07
Rot. Bonds8

About (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine

(3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine (PubChem CID 69355796) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine
PubChem CID69355796
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name(3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine
SMILESC[C@@H]1CN(CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)N1
InChIInChI=1S/C28H34N2O/c1-23-21-30(22-24(2)29-23)19-12-20-31-28(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23-24,29H,12,19-22H2,1-2H3/t23-,24+
InChIKeyXXFDXXOWHCFVSP-PSWAGMNNSA-N
XLogP5.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine?
The IUPAC name of (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine (CID 69355796) is (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine?
The canonical SMILES for (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine is C[C@@H]1CN(CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)N1.
What is the InChIKey of (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine?
The InChIKey is XXFDXXOWHCFVSP-PSWAGMNNSA-N. The full InChI is InChI=1S/C28H34N2O/c1-23-21-30(22-24(2)29-23)19-12-20-31-28(25-13-6-3-7-14-25,26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23-24,29H,12,19-22H2,1-2H3/t23-,24+.
What are the key properties of (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine?
(3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine has a molecular weight of 414.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-1-(3-trityloxypropyl)piperazine is sourced from PubChem (CID 69355796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).