3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H13F2NO4 — CID 6468742

IUPAC3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO4/c15-7-2-1-6(5-8(7)16)17-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h1-2,5,9-12H,3-4H2,(H,17,18)(H,19,20)
InChIKeyCOLXNDHAGKHBDF-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.78
Rot. Bonds3

About 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6468742) has the molecular formula C14H13F2NO4 and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6468742
Molecular FormulaC14H13F2NO4
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO4/c15-7-2-1-6(5-8(7)16)17-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h1-2,5,9-12H,3-4H2,(H,17,18)(H,19,20)
InChIKeyCOLXNDHAGKHBDF-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 6468742) is 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is COLXNDHAGKHBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO4/c15-7-2-1-6(5-8(7)16)17-13(18)11-9-3-4-10(21-9)12(11)14(19)20/h1-2,5,9-12H,3-4H2,(H,17,18)(H,19,20).
What are the key properties of 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6468742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).