[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate

C20H22FNO3 — CID 7848093

IUPAC[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H22FNO3/c1-14(2)8-13-18(23)25-19(15-6-4-3-5-7-15)20(24)22-17-11-9-16(21)10-12-17/h3-7,9-12,14,19H,8,13H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyXHCQCCAGOLHHHU-IBGZPJMESA-N
MW343.40 g/mol
LogP4.48
Rot. Bonds7

About [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate

[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate (PubChem CID 7848093) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate.

Molecular Properties

Compound Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
PubChem CID7848093
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H22FNO3/c1-14(2)8-13-18(23)25-19(15-6-4-3-5-7-15)20(24)22-17-11-9-16(21)10-12-17/h3-7,9-12,14,19H,8,13H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyXHCQCCAGOLHHHU-IBGZPJMESA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-cyclopentylpropanoate
CID 78536179
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799598
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 46795202
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42971860
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(furan-2-carbonylamino)propanoate
CID 46795944
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609750
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
The IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate (CID 7848093) is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate.
What is the SMILES notation for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
The canonical SMILES for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate is CC(C)CCC(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
The InChIKey is XHCQCCAGOLHHHU-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22FNO3/c1-14(2)8-13-18(23)25-19(15-6-4-3-5-7-15)20(24)22-17-11-9-16(21)10-12-17/h3-7,9-12,14,19H,8,13H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate?
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate has a molecular weight of 343.40 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate is sourced from PubChem (CID 7848093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).