1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate

C39H66F3N3O12 — CID 160891445

IUPAC1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/3C13H22FNO4/c3*1-5-18-11(16)9-6-10(14)8-15(7-9)12(17)19-13(2,3)4/h3*9-10H,5-8H2,1-4H3
InChIKeySOIABPMPIWEFSF-UHFFFAOYSA-N
MW825.96 g/mol
LogP6.43
Rot. Bonds6

About 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate (PubChem CID 160891445) has the molecular formula C39H66F3N3O12 and a molecular weight of 825.96 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate
PubChem CID160891445
Molecular FormulaC39H66F3N3O12
Molecular Weight825.96 g/mol
Exact Mass825.46
IUPAC Name1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/3C13H22FNO4/c3*1-5-18-11(16)9-6-10(14)8-15(7-9)12(17)19-13(2,3)4/h3*9-10H,5-8H2,1-4H3
InChIKeySOIABPMPIWEFSF-UHFFFAOYSA-N
XLogP6.43
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.96
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate (CID 160891445) is 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate is CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate?
The InChIKey is SOIABPMPIWEFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H22FNO4/c3*1-5-18-11(16)9-6-10(14)8-15(7-9)12(17)19-13(2,3)4/h3*9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate has a molecular weight of 825.96 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate is sourced from PubChem (CID 160891445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).