4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C17H19FN2O4 — CID 146133087

IUPAC4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C(CNC(=O)C12CCC(C(=O)O)(CC1)C2)Nc1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4/c18-11-1-3-12(4-2-11)20-13(21)9-19-14(22)16-5-7-17(10-16,8-6-16)15(23)24/h1-4H,5-10H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyMYACYQSTFJFEBO-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.92
Rot. Bonds5

About 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 146133087) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID146133087
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C(CNC(=O)C12CCC(C(=O)O)(CC1)C2)Nc1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4/c18-11-1-3-12(4-2-11)20-13(21)9-19-14(22)16-5-7-17(10-16,8-6-16)15(23)24/h1-4H,5-10H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyMYACYQSTFJFEBO-UHFFFAOYSA-N
XLogP1.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 146133087) is 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid is O=C(CNC(=O)C12CCC(C(=O)O)(CC1)C2)Nc1ccc(F)cc1.
What is the InChIKey of 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is MYACYQSTFJFEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c18-11-1-3-12(4-2-11)20-13(21)9-19-14(22)16-5-7-17(10-16,8-6-16)15(23)24/h1-4H,5-10H2,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 146133087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).