[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

C16H14ClFN2O3 — CID 7508960

IUPAC[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H14ClFN2O3/c1-9(15(21)20-14-5-3-2-4-12(14)18)23-16(22)11-7-6-10(17)8-13(11)19/h2-9H,19H2,1H3,(H,20,21)/t9-/m1/s1
InChIKeyAOGIIHRJQNNSFX-SECBINFHSA-N
MW336.75 g/mol
LogP3.25
Rot. Bonds4

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (PubChem CID 7508960) has the molecular formula C16H14ClFN2O3 and a molecular weight of 336.75 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
PubChem CID7508960
Molecular FormulaC16H14ClFN2O3
Molecular Weight336.75 g/mol
Exact Mass336.07
IUPAC Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1ccccc1F
InChIInChI=1S/C16H14ClFN2O3/c1-9(15(21)20-14-5-3-2-4-12(14)18)23-16(22)11-7-6-10(17)8-13(11)19/h2-9H,19H2,1H3,(H,20,21)/t9-/m1/s1
InChIKeyAOGIIHRJQNNSFX-SECBINFHSA-N
XLogP3.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 46789992
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864414
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442370
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 46790194
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (CID 7508960) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is C[C@@H](OC(=O)c1ccc(Cl)cc1N)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The InChIKey is AOGIIHRJQNNSFX-SECBINFHSA-N. The full InChI is InChI=1S/C16H14ClFN2O3/c1-9(15(21)20-14-5-3-2-4-12(14)18)23-16(22)11-7-6-10(17)8-13(11)19/h2-9H,19H2,1H3,(H,20,21)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate has a molecular weight of 336.75 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7508960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).