2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid

C12H11F2NO3 — CID 90948947

IUPAC2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid
SMILESO=C1CCN(C(=O)O)C(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H11F2NO3/c13-8-3-7(4-9(14)5-8)11-6-10(16)1-2-15(11)12(17)18/h3-5,11H,1-2,6H2,(H,17,18)
InChIKeyPYKUSQLHPWOIRN-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.35
Rot. Bonds1

About 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid

2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid (PubChem CID 90948947) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid
PubChem CID90948947
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid
SMILESO=C1CCN(C(=O)O)C(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H11F2NO3/c13-8-3-7(4-9(14)5-8)11-6-10(16)1-2-15(11)12(17)18/h3-5,11H,1-2,6H2,(H,17,18)
InChIKeyPYKUSQLHPWOIRN-UHFFFAOYSA-N
XLogP2.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid?
The IUPAC name of 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid (CID 90948947) is 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid?
The canonical SMILES for 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid is O=C1CCN(C(=O)O)C(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid?
The InChIKey is PYKUSQLHPWOIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-8-3-7(4-9(14)5-8)11-6-10(16)1-2-15(11)12(17)18/h3-5,11H,1-2,6H2,(H,17,18).
What are the key properties of 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid?
2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 90948947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).