4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid

C11H18FNO3 — CID 121201042

IUPAC4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(CCF)CC1
InChIInChI=1S/C11H18FNO3/c12-6-3-9-4-7-13(8-5-9)10(14)1-2-11(15)16/h9H,1-8H2,(H,15,16)
InChIKeyPPGRNLBMHNKSJH-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.45
Rot. Bonds5

About 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid

4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 121201042) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid
PubChem CID121201042
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Name4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(CCF)CC1
InChIInChI=1S/C11H18FNO3/c12-6-3-9-4-7-13(8-5-9)10(14)1-2-11(15)16/h9H,1-8H2,(H,15,16)
InChIKeyPPGRNLBMHNKSJH-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid (CID 121201042) is 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC(CCF)CC1.
What is the InChIKey of 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is PPGRNLBMHNKSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO3/c12-6-3-9-4-7-13(8-5-9)10(14)1-2-11(15)16/h9H,1-8H2,(H,15,16).
What are the key properties of 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid?
4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 231.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoroethyl)piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 121201042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).