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

C13H16FNO3 — CID 7782483

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-8(2)13(17)18-9(3)12(16)15-11-6-4-10(14)5-7-11/h4-9H,1-3H3,(H,15,16)/t9-/m1/s1
InChIKeyWZJWLXACAXZMIV-SECBINFHSA-N
MW253.27 g/mol
LogP2.35
Rot. Bonds4

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

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate (PubChem CID 7782483) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
PubChem CID7782483
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-8(2)13(17)18-9(3)12(16)15-11-6-4-10(14)5-7-11/h4-9H,1-3H3,(H,15,16)/t9-/m1/s1
InChIKeyWZJWLXACAXZMIV-SECBINFHSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-acetamidopropanoate
CID 40844676
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782489
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571934
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935528
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717348
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate (CID 7782483) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate?
The InChIKey is WZJWLXACAXZMIV-SECBINFHSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)13(17)18-9(3)12(16)15-11-6-4-10(14)5-7-11/h4-9H,1-3H3,(H,15,16)/t9-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate has a molecular weight of 253.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 7782483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).