1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid

C15H17F2NO4 — CID 119166793

IUPAC1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C15H17F2NO4/c16-15(17)22-12-4-2-1-3-11(12)9-13(19)18-7-5-10(6-8-18)14(20)21/h1-4,10,15H,5-9H2,(H,20,21)
InChIKeyNTKSYGIUDHQZCW-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.15
Rot. Bonds5

About 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid

1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid (PubChem CID 119166793) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid
PubChem CID119166793
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C15H17F2NO4/c16-15(17)22-12-4-2-1-3-11(12)9-13(19)18-7-5-10(6-8-18)14(20)21/h1-4,10,15H,5-9H2,(H,20,21)
InChIKeyNTKSYGIUDHQZCW-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid (CID 119166793) is 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Cc2ccccc2OC(F)F)CC1.
What is the InChIKey of 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is NTKSYGIUDHQZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c16-15(17)22-12-4-2-1-3-11(12)9-13(19)18-7-5-10(6-8-18)14(20)21/h1-4,10,15H,5-9H2,(H,20,21).
What are the key properties of 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid?
1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).