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

C22H32FNO3 — CID 146954835

IUPACethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate
SMILESCCCC1(C(=O)OCC)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1
InChIInChI=1S/C22H32FNO3/c1-3-12-22(21(25)26-4-2)13-9-20(16-27-22)24-14-10-18(11-15-24)17-5-7-19(23)8-6-17/h5-8,18,20H,3-4,9-16H2,1-2H3
InChIKeyAJKWPGNCEWZYDE-UHFFFAOYSA-N
MW377.50 g/mol
LogP4.29
Rot. Bonds6

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

ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate (PubChem CID 146954835) has the molecular formula C22H32FNO3 and a molecular weight of 377.50 g/mol. Its IUPAC name is ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate
PubChem CID146954835
Molecular FormulaC22H32FNO3
Molecular Weight377.50 g/mol
Exact Mass377.24
IUPAC Nameethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate
SMILESCCCC1(C(=O)OCC)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1
InChIInChI=1S/C22H32FNO3/c1-3-12-22(21(25)26-4-2)13-9-20(16-27-22)24-14-10-18(11-15-24)17-5-7-19(23)8-6-17/h5-8,18,20H,3-4,9-16H2,1-2H3
InChIKeyAJKWPGNCEWZYDE-UHFFFAOYSA-N
XLogP4.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 54.29
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-propyloxane-2-carboxylate?
The IUPAC name of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate (CID 146954835) is ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate is CCCC1(C(=O)OCC)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1.
What is the InChIKey of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate?
The InChIKey is AJKWPGNCEWZYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO3/c1-3-12-22(21(25)26-4-2)13-9-20(16-27-22)24-14-10-18(11-15-24)17-5-7-19(23)8-6-17/h5-8,18,20H,3-4,9-16H2,1-2H3.
What are the key properties of ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate?
ethyl 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propyloxane-2-carboxylate has a molecular weight of 377.50 g/mol, XLogP of 4.29, 6 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-propyloxane-2-carboxylate is sourced from PubChem (CID 146954835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).