ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate

C20H28FNO5S — CID 42508689

IUPACethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1(S(=O)(=O)c2ccc(F)cc2)CCN(C[C@H]2CCOC2)CC1
InChIInChI=1S/C20H28FNO5S/c1-2-27-19(23)13-20(28(24,25)18-5-3-17(21)4-6-18)8-10-22(11-9-20)14-16-7-12-26-15-16/h3-6,16H,2,7-15H2,1H3/t16-/m1/s1
InChIKeyJJLJOGIFYQLBEO-MRXNPFEDSA-N
MW413.51 g/mol
LogP2.42
Rot. Bonds7

About ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate

ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate (PubChem CID 42508689) has the molecular formula C20H28FNO5S and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate
PubChem CID42508689
Molecular FormulaC20H28FNO5S
Molecular Weight413.51 g/mol
Exact Mass413.17
IUPAC Nameethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1(S(=O)(=O)c2ccc(F)cc2)CCN(C[C@H]2CCOC2)CC1
InChIInChI=1S/C20H28FNO5S/c1-2-27-19(23)13-20(28(24,25)18-5-3-17(21)4-6-18)8-10-22(11-9-20)14-16-7-12-26-15-16/h3-6,16H,2,7-15H2,1H3/t16-/m1/s1
InChIKeyJJLJOGIFYQLBEO-MRXNPFEDSA-N
XLogP2.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate 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 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate (CID 42508689) is ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate is CCOC(=O)CC1(S(=O)(=O)c2ccc(F)cc2)CCN(C[C@H]2CCOC2)CC1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate?
The InChIKey is JJLJOGIFYQLBEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28FNO5S/c1-2-27-19(23)13-20(28(24,25)18-5-3-17(21)4-6-18)8-10-22(11-9-20)14-16-7-12-26-15-16/h3-6,16H,2,7-15H2,1H3/t16-/m1/s1.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate?
ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate has a molecular weight of 413.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 42508689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).