1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate

C20H29NO4 — CID 19696502

IUPAC1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29NO4/c1-5-24-17(22)20(14-16-10-7-6-8-11-16)12-9-13-21(15-20)18(23)25-19(2,3)4/h6-8,10-11H,5,9,12-15H2,1-4H3
InChIKeyZTGGNYIHGLOCJH-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.81
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate (PubChem CID 19696502) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate
PubChem CID19696502
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29NO4/c1-5-24-17(22)20(14-16-10-7-6-8-11-16)12-9-13-21(15-20)18(23)25-19(2,3)4/h6-8,10-11H,5,9,12-15H2,1-4H3
InChIKeyZTGGNYIHGLOCJH-UHFFFAOYSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate (CID 19696502) is 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate?
The InChIKey is ZTGGNYIHGLOCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-24-17(22)20(14-16-10-7-6-8-11-16)12-9-13-21(15-20)18(23)25-19(2,3)4/h6-8,10-11H,5,9,12-15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 19696502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).