1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid

C12H13F2NO3 — CID 114224221

IUPAC1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(=O)n1CC1CCC(F)(F)C1
InChIInChI=1S/C12H13F2NO3/c13-12(14)5-4-8(6-12)7-15-9(11(17)18)2-1-3-10(15)16/h1-3,8H,4-7H2,(H,17,18)
InChIKeyXKBKAZKTNFWGSZ-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.98
Rot. Bonds3

About 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid

1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid (PubChem CID 114224221) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid
PubChem CID114224221
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(=O)n1CC1CCC(F)(F)C1
InChIInChI=1S/C12H13F2NO3/c13-12(14)5-4-8(6-12)7-15-9(11(17)18)2-1-3-10(15)16/h1-3,8H,4-7H2,(H,17,18)
InChIKeyXKBKAZKTNFWGSZ-UHFFFAOYSA-N
XLogP1.98
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid?
The IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid (CID 114224221) is 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid?
The canonical SMILES for 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid is O=C(O)c1cccc(=O)n1CC1CCC(F)(F)C1.
What is the InChIKey of 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid?
The InChIKey is XKBKAZKTNFWGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-12(14)5-4-8(6-12)7-15-9(11(17)18)2-1-3-10(15)16/h1-3,8H,4-7H2,(H,17,18).
What are the key properties of 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid?
1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclopentyl)methyl]-6-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 114224221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).