[4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate

C12H22FNO2 — CID 174780195

IUPAC[4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CCF)CC1
InChIInChI=1S/C12H22FNO2/c1-12(2,3)11(15)16-14-8-5-10(4-7-13)6-9-14/h10H,4-9H2,1-3H3
InChIKeyXETSIKBHWRTJJP-UHFFFAOYSA-N
MW231.31 g/mol
LogP2.56
Rot. Bonds3

About [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate

[4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174780195) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174780195
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Name[4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CCF)CC1
InChIInChI=1S/C12H22FNO2/c1-12(2,3)11(15)16-14-8-5-10(4-7-13)6-9-14/h10H,4-9H2,1-3H3
InChIKeyXETSIKBHWRTJJP-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174780195) is [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(CCF)CC1.
What is the InChIKey of [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XETSIKBHWRTJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-12(2,3)11(15)16-14-8-5-10(4-7-13)6-9-14/h10H,4-9H2,1-3H3.
What are the key properties of [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 231.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoroethyl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174780195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).