formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate

C22H25FN2O5 — CID 171710314

IUPACformic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CC2CCN(CC(=O)Nc3ccccc3F)C2)c1.O=CO
InChIInChI=1S/C21H23FN2O3.CH2O2/c1-27-21(26)17-6-4-5-15(12-17)11-16-9-10-24(13-16)14-20(25)23-19-8-3-2-7-18(19)22;2-1-3/h2-8,12,16H,9-11,13-14H2,1H3,(H,23,25);1H,(H,2,3)
InChIKeyBRWGQRQLIKPOFJ-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.82
Rot. Bonds6

About formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate

formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate (PubChem CID 171710314) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameformic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate
PubChem CID171710314
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Nameformic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CC2CCN(CC(=O)Nc3ccccc3F)C2)c1.O=CO
InChIInChI=1S/C21H23FN2O3.CH2O2/c1-27-21(26)17-6-4-5-15(12-17)11-16-9-10-24(13-16)14-20(25)23-19-8-3-2-7-18(19)22;2-1-3/h2-8,12,16H,9-11,13-14H2,1H3,(H,23,25);1H,(H,2,3)
InChIKeyBRWGQRQLIKPOFJ-UHFFFAOYSA-N
XLogP2.82
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-fluorophenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 115648320
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide;hydrochloride
CID 119905386
2-(3-aminopyrrolidin-1-yl)-N-(2-fluorophenyl)acetamide;hydrochloride
CID 119917633
formic acid;methyl 3-[[1-[2-(carbamoylamino)acetyl]pyrrolidin-3-yl]methyl]benzoate
CID 171330591
N-(2-fluorophenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide
CID 54923773
2-[(1-ethylpyrrolidin-3-yl)methylamino]-N-(2-fluorophenyl)acetamide
CID 60856711
2-(4-amino-3-methylpiperidin-1-yl)-N-(2-fluorophenyl)acetamide;hydrochloride
CID 119925182
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 31628376
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 114876510
methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate
CID 9435369
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate?
The IUPAC name of formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate (CID 171710314) is formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate.
What is the SMILES notation for formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate?
The canonical SMILES for formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate is COC(=O)c1cccc(CC2CCN(CC(=O)Nc3ccccc3F)C2)c1.O=CO.
What is the InChIKey of formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate?
The InChIKey is BRWGQRQLIKPOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3.CH2O2/c1-27-21(26)17-6-4-5-15(12-17)11-16-9-10-24(13-16)14-20(25)23-19-8-3-2-7-18(19)22;2-1-3/h2-8,12,16H,9-11,13-14H2,1H3,(H,23,25);1H,(H,2,3).
What are the key properties of formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate?
formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate has a molecular weight of 416.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 3-[[1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 171710314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).