[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate

C17H17FN2O4 — CID 41095814

IUPAC[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2N)cc1
InChIInChI=1S/C17H17FN2O4/c1-10(16(21)20-12-4-6-13(23-2)7-5-12)24-17(22)14-8-3-11(18)9-15(14)19/h3-10H,19H2,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyWYPVWAMPSHVODT-SNVBAGLBSA-N
MW332.33 g/mol
LogP2.60
Rot. Bonds5

About [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate (PubChem CID 41095814) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
PubChem CID41095814
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2N)cc1
InChIInChI=1S/C17H17FN2O4/c1-10(16(21)20-12-4-6-13(23-2)7-5-12)24-17(22)14-8-3-11(18)9-15(14)19/h3-10H,19H2,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyWYPVWAMPSHVODT-SNVBAGLBSA-N
XLogP2.60
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate 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

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 41089045
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149266
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509329
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392567
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 43051035

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
The IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate (CID 41095814) is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2N)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
The InChIKey is WYPVWAMPSHVODT-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-10(16(21)20-12-4-6-13(23-2)7-5-12)24-17(22)14-8-3-11(18)9-15(14)19/h3-10H,19H2,1-2H3,(H,20,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate has a molecular weight of 332.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 41095814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).