[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate

C16H14BrFN2O3 — CID 7149266

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H14BrFN2O3/c1-9(15(21)20-12-5-3-11(18)4-6-12)23-16(22)13-8-10(17)2-7-14(13)19/h2-9H,19H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyZUBATMZQFAMSOM-VIFPVBQESA-N
MW381.20 g/mol
LogP3.35
Rot. Bonds4

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate (PubChem CID 7149266) has the molecular formula C16H14BrFN2O3 and a molecular weight of 381.20 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
PubChem CID7149266
Molecular FormulaC16H14BrFN2O3
Molecular Weight381.20 g/mol
Exact Mass380.02
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
SMILESC[C@H](OC(=O)c1cc(Br)ccc1N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H14BrFN2O3/c1-9(15(21)20-12-5-3-11(18)4-6-12)23-16(22)13-8-10(17)2-7-14(13)19/h2-9H,19H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyZUBATMZQFAMSOM-VIFPVBQESA-N
XLogP3.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate 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-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149241
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 41095814
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365616
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate
CID 55307366
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782483
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate (CID 7149266) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate is C[C@H](OC(=O)c1cc(Br)ccc1N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
The InChIKey is ZUBATMZQFAMSOM-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14BrFN2O3/c1-9(15(21)20-12-5-3-11(18)4-6-12)23-16(22)13-8-10(17)2-7-14(13)19/h2-9H,19H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate has a molecular weight of 381.20 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).