[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C19H22FNO4 — CID 42898212

IUPAC[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C19H22FNO4/c1-11-5-6-15(20)9-16(11)21-17(22)10-25-19(24)14-7-12-3-2-4-13(8-14)18(12)23/h5-6,9,12-14H,2-4,7-8,10H2,1H3,(H,21,22)
InChIKeyVSDCCKISZVUPDC-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.01
Rot. Bonds4

About [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 42898212) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID42898212
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C19H22FNO4/c1-11-5-6-15(20)9-16(11)21-17(22)10-25-19(24)14-7-12-3-2-4-13(8-14)18(12)23/h5-6,9,12-14H,2-4,7-8,10H2,1H3,(H,21,22)
InChIKeyVSDCCKISZVUPDC-UHFFFAOYSA-N
XLogP3.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 42898212) is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is Cc1ccc(F)cc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O.
What is the InChIKey of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is VSDCCKISZVUPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-11-5-6-15(20)9-16(11)21-17(22)10-25-19(24)14-7-12-3-2-4-13(8-14)18(12)23/h5-6,9,12-14H,2-4,7-8,10H2,1H3,(H,21,22).
What are the key properties of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 42898212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).