ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate

C17H23FN2O3 — CID 740130

IUPACethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O3/c1-2-23-17(22)13-7-10-20(11-8-13)12-9-16(21)19-15-5-3-14(18)4-6-15/h3-6,13H,2,7-12H2,1H3,(H,19,21)
InChIKeyYIMHVFNZPQZKNG-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.43
Rot. Bonds6

About ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate

ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate (PubChem CID 740130) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
PubChem CID740130
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Nameethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O3/c1-2-23-17(22)13-7-10-20(11-8-13)12-9-16(21)19-15-5-3-14(18)4-6-15/h3-6,13H,2,7-12H2,1H3,(H,19,21)
InChIKeyYIMHVFNZPQZKNG-UHFFFAOYSA-N
XLogP2.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate (CID 740130) is ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate?
The InChIKey is YIMHVFNZPQZKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-2-23-17(22)13-7-10-20(11-8-13)12-9-16(21)19-15-5-3-14(18)4-6-15/h3-6,13H,2,7-12H2,1H3,(H,19,21).
What are the key properties of ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-4-carboxylate is sourced from PubChem (CID 740130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).