2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid

C9H13F2NO3 — CID 151236082

IUPAC2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CC(F)(F)CCC1=O
InChIInChI=1S/C9H13F2NO3/c1-2-6(8(14)15)12-5-9(10,11)4-3-7(12)13/h6H,2-5H2,1H3,(H,14,15)
InChIKeyNPHPEXOVORMQEF-UHFFFAOYSA-N
MW221.20 g/mol
LogP1.11
Rot. Bonds3

About 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid

2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid (PubChem CID 151236082) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
PubChem CID151236082
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CC(F)(F)CCC1=O
InChIInChI=1S/C9H13F2NO3/c1-2-6(8(14)15)12-5-9(10,11)4-3-7(12)13/h6H,2-5H2,1H3,(H,14,15)
InChIKeyNPHPEXOVORMQEF-UHFFFAOYSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid?
The IUPAC name of 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid (CID 151236082) is 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid.
What is the SMILES notation for 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid?
The canonical SMILES for 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid is CCC(C(=O)O)N1CC(F)(F)CCC1=O.
What is the InChIKey of 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid?
The InChIKey is NPHPEXOVORMQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-2-6(8(14)15)12-5-9(10,11)4-3-7(12)13/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid?
2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid has a molecular weight of 221.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid is sourced from PubChem (CID 151236082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).