methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate

C9H14F3NO4S — CID 54899437

IUPACmethyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-17-8(14)6-7-4-2-3-5-13(7)18(15,16)9(10,11)12/h7H,2-6H2,1H3
InChIKeyAOKJRFBYIGYLOO-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.25
Rot. Bonds3

About methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate

methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate (PubChem CID 54899437) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 g/mol. Its IUPAC name is methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate
PubChem CID54899437
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Namemethyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-17-8(14)6-7-4-2-3-5-13(7)18(15,16)9(10,11)12/h7H,2-6H2,1H3
InChIKeyAOKJRFBYIGYLOO-UHFFFAOYSA-N
XLogP1.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate (CID 54899437) is methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate?
The InChIKey is AOKJRFBYIGYLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-17-8(14)6-7-4-2-3-5-13(7)18(15,16)9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate?
methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate has a molecular weight of 289.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(trifluoromethylsulfonyl)piperidin-2-yl]acetate is sourced from PubChem (CID 54899437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).