ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate

C23H24FNO5 — CID 4661831

IUPACethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C23H24FNO5/c1-2-29-23(28)18-4-3-13-25(14-18)21(26)15-30-20-11-7-17(8-12-20)22(27)16-5-9-19(24)10-6-16/h5-12,18H,2-4,13-15H2,1H3
InChIKeyJKAKOUXYTGCDTR-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.24
Rot. Bonds7

About ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate (PubChem CID 4661831) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate
PubChem CID4661831
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Nameethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C23H24FNO5/c1-2-29-23(28)18-4-3-13-25(14-18)21(26)15-30-20-11-7-17(8-12-20)22(27)16-5-9-19(24)10-6-16/h5-12,18H,2-4,13-15H2,1H3
InChIKeyJKAKOUXYTGCDTR-UHFFFAOYSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate (CID 4661831) is ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)C1.
What is the InChIKey of ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate?
The InChIKey is JKAKOUXYTGCDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-2-29-23(28)18-4-3-13-25(14-18)21(26)15-30-20-11-7-17(8-12-20)22(27)16-5-9-19(24)10-6-16/h5-12,18H,2-4,13-15H2,1H3.
What are the key properties of ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 4661831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).