1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate

C13H22FNO4 — CID 83855010

IUPAC1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO4/c1-5-18-11(16)10-7-6-9(14)8-15(10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyLSJMWRAETZHVOR-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.29
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate (PubChem CID 83855010) has the molecular formula C13H22FNO4 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
PubChem CID83855010
Molecular FormulaC13H22FNO4
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO4/c1-5-18-11(16)10-7-6-9(14)8-15(10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyLSJMWRAETZHVOR-UHFFFAOYSA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.29
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 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate (CID 83855010) is 1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate is CCOC(=O)C1CCC(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate?
The InChIKey is LSJMWRAETZHVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO4/c1-5-18-11(16)10-7-6-9(14)8-15(10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate has a molecular weight of 275.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate is sourced from PubChem (CID 83855010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).