ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate

C34H40N2O3 — CID 69024208

IUPACethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)CC1
InChIInChI=1S/C34H40N2O3/c1-2-39-33(38)27-18-22-35(23-19-27)24-20-28-26-36(25-21-32(28)37)34(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,20,27,32,37H,2,18-19,21-26H2,1H3/b28-20-
InChIKeyPPPMFXUHANQNCC-RRAHZORUSA-N
MW524.71 g/mol
LogP5.25
Rot. Bonds8

About ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate

ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate (PubChem CID 69024208) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate
PubChem CID69024208
Molecular FormulaC34H40N2O3
Molecular Weight524.71 g/mol
Exact Mass524.30
IUPAC Nameethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)CC1
InChIInChI=1S/C34H40N2O3/c1-2-39-33(38)27-18-22-35(23-19-27)24-20-28-26-36(25-21-32(28)37)34(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,20,27,32,37H,2,18-19,21-26H2,1H3/b28-20-
InChIKeyPPPMFXUHANQNCC-RRAHZORUSA-N
XLogP5.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate (CID 69024208) is ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)CC1.
What is the InChIKey of ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate?
The InChIKey is PPPMFXUHANQNCC-RRAHZORUSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-2-39-33(38)27-18-22-35(23-19-27)24-20-28-26-36(25-21-32(28)37)34(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,20,27,32,37H,2,18-19,21-26H2,1H3/b28-20-.
What are the key properties of ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate?
ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 69024208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).