3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H16FNO4 — CID 6470252

IUPAC3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C15H16FNO4/c1-7-2-3-8(16)6-9(7)17-14(18)12-10-4-5-11(21-10)13(12)15(19)20/h2-3,6,10-13H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyKBTYMRLQHKKWIC-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.95
Rot. Bonds3

About 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6470252) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6470252
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C15H16FNO4/c1-7-2-3-8(16)6-9(7)17-14(18)12-10-4-5-11(21-10)13(12)15(19)20/h2-3,6,10-13H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyKBTYMRLQHKKWIC-UHFFFAOYSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 6470252) is 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(F)cc1NC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KBTYMRLQHKKWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-7-2-3-8(16)6-9(7)17-14(18)12-10-4-5-11(21-10)13(12)15(19)20/h2-3,6,10-13H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 293.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6470252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).