ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate

C13H22FNO3 — CID 59508129

IUPACethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(C2CCOCC2)CC1
InChIInChI=1S/C13H22FNO3/c1-2-18-12(16)13(14)5-7-15(8-6-13)11-3-9-17-10-4-11/h11H,2-10H2,1H3
InChIKeyPXJJUZOVTQDHSF-UHFFFAOYSA-N
MW259.32 g/mol
LogP1.53
Rot. Bonds3

About ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate

ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate (PubChem CID 59508129) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate
PubChem CID59508129
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Nameethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(C2CCOCC2)CC1
InChIInChI=1S/C13H22FNO3/c1-2-18-12(16)13(14)5-7-15(8-6-13)11-3-9-17-10-4-11/h11H,2-10H2,1H3
InChIKeyPXJJUZOVTQDHSF-UHFFFAOYSA-N
XLogP1.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate (CID 59508129) is ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate is CCOC(=O)C1(F)CCN(C2CCOCC2)CC1.
What is the InChIKey of ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate?
The InChIKey is PXJJUZOVTQDHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-2-18-12(16)13(14)5-7-15(8-6-13)11-3-9-17-10-4-11/h11H,2-10H2,1H3.
What are the key properties of ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate?
ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate has a molecular weight of 259.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-(oxan-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 59508129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).