1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate

C33H50N2O9 — CID 161233152

IUPAC1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27NO5.C13H23NO4/c1-5-25-17(23)20(16(22)15-10-7-6-8-11-15)12-9-13-21(14-20)18(24)26-19(2,3)4;1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h6-8,10-11H,5,9,12-14H2,1-4H3;10H,5-9H2,1-4H3
InChIKeyUZAGZIMBOJUPBM-UHFFFAOYSA-N
MW618.77 g/mol
LogP5.65
Rot. Bonds6

About 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate (PubChem CID 161233152) has the molecular formula C33H50N2O9 and a molecular weight of 618.77 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate
PubChem CID161233152
Molecular FormulaC33H50N2O9
Molecular Weight618.77 g/mol
Exact Mass618.35
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27NO5.C13H23NO4/c1-5-25-17(23)20(16(22)15-10-7-6-8-11-15)12-9-13-21(14-20)18(24)26-19(2,3)4;1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h6-8,10-11H,5,9,12-14H2,1-4H3;10H,5-9H2,1-4H3
InChIKeyUZAGZIMBOJUPBM-UHFFFAOYSA-N
XLogP5.65
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate (CID 161233152) is 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate is CCOC(=O)C1(C(=O)c2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate?
The InChIKey is UZAGZIMBOJUPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5.C13H23NO4/c1-5-25-17(23)20(16(22)15-10-7-6-8-11-15)12-9-13-21(14-20)18(24)26-19(2,3)4;1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h6-8,10-11H,5,9,12-14H2,1-4H3;10H,5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate has a molecular weight of 618.77 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate is sourced from PubChem (CID 161233152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).