methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate

C16H20FNO3S — CID 15462948

IUPACmethyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1F)N1CCC(SC(C)=O)CC1
InChIInChI=1S/C16H20FNO3S/c1-11(19)22-12-7-9-18(10-8-12)15(16(20)21-2)13-5-3-4-6-14(13)17/h3-6,12,15H,7-10H2,1-2H3
InChIKeyBAVNUJSUDYAQKD-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate

methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate (PubChem CID 15462948) has the molecular formula C16H20FNO3S and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate
PubChem CID15462948
Molecular FormulaC16H20FNO3S
Molecular Weight325.41 g/mol
Exact Mass325.11
IUPAC Namemethyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1F)N1CCC(SC(C)=O)CC1
InChIInChI=1S/C16H20FNO3S/c1-11(19)22-12-7-9-18(10-8-12)15(16(20)21-2)13-5-3-4-6-14(13)17/h3-6,12,15H,7-10H2,1-2H3
InChIKeyBAVNUJSUDYAQKD-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate?
The IUPAC name of methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate (CID 15462948) is methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate?
The canonical SMILES for methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate is COC(=O)C(c1ccccc1F)N1CCC(SC(C)=O)CC1.
What is the InChIKey of methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate?
The InChIKey is BAVNUJSUDYAQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-11(19)22-12-7-9-18(10-8-12)15(16(20)21-2)13-5-3-4-6-14(13)17/h3-6,12,15H,7-10H2,1-2H3.
What are the key properties of methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate?
methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate has a molecular weight of 325.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetylsulfanylpiperidin-1-yl)-2-(2-fluorophenyl)acetate is sourced from PubChem (CID 15462948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).