ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate

C20H30FNO4S — CID 45247283

IUPACethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate
SMILESCCOC(=O)CC1(S(=O)(=O)c2ccc(F)cc2)CCN(CC(C)(C)C)CC1
InChIInChI=1S/C20H30FNO4S/c1-5-26-18(23)14-20(10-12-22(13-11-20)15-19(2,3)4)27(24,25)17-8-6-16(21)7-9-17/h6-9H,5,10-15H2,1-4H3
InChIKeyFKQKBZNNPNCHFC-UHFFFAOYSA-N
MW399.53 g/mol
LogP3.43
Rot. Bonds6

About ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate

ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate (PubChem CID 45247283) has the molecular formula C20H30FNO4S and a molecular weight of 399.53 g/mol. Its IUPAC name is ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate
PubChem CID45247283
Molecular FormulaC20H30FNO4S
Molecular Weight399.53 g/mol
Exact Mass399.19
IUPAC Nameethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate
SMILESCCOC(=O)CC1(S(=O)(=O)c2ccc(F)cc2)CCN(CC(C)(C)C)CC1
InChIInChI=1S/C20H30FNO4S/c1-5-26-18(23)14-20(10-12-22(13-11-20)15-19(2,3)4)27(24,25)17-8-6-16(21)7-9-17/h6-9H,5,10-15H2,1-4H3
InChIKeyFKQKBZNNPNCHFC-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate (CID 45247283) is ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate is CCOC(=O)CC1(S(=O)(=O)c2ccc(F)cc2)CCN(CC(C)(C)C)CC1.
What is the InChIKey of ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate?
The InChIKey is FKQKBZNNPNCHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO4S/c1-5-26-18(23)14-20(10-12-22(13-11-20)15-19(2,3)4)27(24,25)17-8-6-16(21)7-9-17/h6-9H,5,10-15H2,1-4H3.
What are the key properties of ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate?
ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate has a molecular weight of 399.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,2-dimethylpropyl)-4-(4-fluorophenyl)sulfonylpiperidin-4-yl]acetate is sourced from PubChem (CID 45247283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).