[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C21H21FN2O5 — CID 55419863

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCC(OC(=O)CCCn1c(=O)oc2ccccc21)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O5/c1-14(20(26)23-13-15-8-10-16(22)11-9-15)28-19(25)7-4-12-24-17-5-2-3-6-18(17)29-21(24)27/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3,(H,23,26)
InChIKeyAQDUIIKMTJYZPY-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.76
Rot. Bonds8

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 55419863) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID55419863
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCC(OC(=O)CCCn1c(=O)oc2ccccc21)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O5/c1-14(20(26)23-13-15-8-10-16(22)11-9-15)28-19(25)7-4-12-24-17-5-2-3-6-18(17)29-21(24)27/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3,(H,23,26)
InChIKeyAQDUIIKMTJYZPY-UHFFFAOYSA-N
XLogP2.76
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24514497
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383544
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383558
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400679
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383560
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 7779812
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383536
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819770
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310187
propan-2-yl 3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]propanoate
CID 18204942
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9410020

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 55419863) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is CC(OC(=O)CCCn1c(=O)oc2ccccc21)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is AQDUIIKMTJYZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-14(20(26)23-13-15-8-10-16(22)11-9-15)28-19(25)7-4-12-24-17-5-2-3-6-18(17)29-21(24)27/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3,(H,23,26).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 400.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 55419863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).