ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate

C21H31FN2O2 — CID 70669914

IUPACethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CCN(c3ccc(CC)cc3F)CC2)CC1
InChIInChI=1S/C21H31FN2O2/c1-3-16-5-6-20(19(22)15-16)24-13-9-18(10-14-24)23-11-7-17(8-12-23)21(25)26-4-2/h5-6,15,17-18H,3-4,7-14H2,1-2H3
InChIKeyZKEUTHCPCIAHGK-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.63
Rot. Bonds5

About ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate

ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate (PubChem CID 70669914) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate
PubChem CID70669914
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Nameethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CCN(c3ccc(CC)cc3F)CC2)CC1
InChIInChI=1S/C21H31FN2O2/c1-3-16-5-6-20(19(22)15-16)24-13-9-18(10-14-24)23-11-7-17(8-12-23)21(25)26-4-2/h5-6,15,17-18H,3-4,7-14H2,1-2H3
InChIKeyZKEUTHCPCIAHGK-UHFFFAOYSA-N
XLogP3.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate (CID 70669914) is ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2CCN(c3ccc(CC)cc3F)CC2)CC1.
What is the InChIKey of ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate?
The InChIKey is ZKEUTHCPCIAHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-3-16-5-6-20(19(22)15-16)24-13-9-18(10-14-24)23-11-7-17(8-12-23)21(25)26-4-2/h5-6,15,17-18H,3-4,7-14H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate has a molecular weight of 362.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 70669914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).