ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate

C20H28FNO3 — CID 122700778

IUPACethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate
SMILESCCOC(=O)C1(C)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1
InChIInChI=1S/C20H28FNO3/c1-3-24-19(23)20(2)11-8-18(14-25-20)22-12-9-16(10-13-22)15-4-6-17(21)7-5-15/h4-7,16,18H,3,8-14H2,1-2H3
InChIKeyAZRSQUBZUVEYJB-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.51
Rot. Bonds4

About ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate

ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate (PubChem CID 122700778) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate
PubChem CID122700778
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nameethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate
SMILESCCOC(=O)C1(C)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1
InChIInChI=1S/C20H28FNO3/c1-3-24-19(23)20(2)11-8-18(14-25-20)22-12-9-16(10-13-22)15-4-6-17(21)7-5-15/h4-7,16,18H,3,8-14H2,1-2H3
InChIKeyAZRSQUBZUVEYJB-UHFFFAOYSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate?
The IUPAC name of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate (CID 122700778) is ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate is CCOC(=O)C1(C)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1.
What is the InChIKey of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate?
The InChIKey is AZRSQUBZUVEYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-3-24-19(23)20(2)11-8-18(14-25-20)22-12-9-16(10-13-22)15-4-6-17(21)7-5-15/h4-7,16,18H,3,8-14H2,1-2H3.
What are the key properties of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate?
ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-methyloxane-2-carboxylate is sourced from PubChem (CID 122700778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).