[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

C23H24FNO5 — CID 16599980

IUPAC[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OC(C(=O)NC1CC1)c1ccc(F)cc1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H24FNO5/c24-17-7-3-15(4-8-17)21(22(26)25-18-9-10-18)30-23(27)16-5-11-19(12-6-16)29-14-20-2-1-13-28-20/h3-8,11-12,18,20-21H,1-2,9-10,13-14H2,(H,25,26)
InChIKeyIECGOBRMIJBUMM-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.56
Rot. Bonds8

About [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (PubChem CID 16599980) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
PubChem CID16599980
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
SMILESO=C(OC(C(=O)NC1CC1)c1ccc(F)cc1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H24FNO5/c24-17-7-3-15(4-8-17)21(22(26)25-18-9-10-18)30-23(27)16-5-11-19(12-6-16)29-14-20-2-1-13-28-20/h3-8,11-12,18,20-21H,1-2,9-10,13-14H2,(H,25,26)
InChIKeyIECGOBRMIJBUMM-UHFFFAOYSA-N
XLogP3.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445362
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562904
N-cycloheptyl-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2125237
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
N-(4-methylcyclohexyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2558696
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7444728
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7705762
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890
4-(4-fluorophenyl)-4-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 87020615
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16588990
[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] furan-2-carboxylate
CID 1470209

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate (CID 16599980) is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is O=C(OC(C(=O)NC1CC1)c1ccc(F)cc1)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is IECGOBRMIJBUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c24-17-7-3-15(4-8-17)21(22(26)25-18-9-10-18)30-23(27)16-5-11-19(12-6-16)29-14-20-2-1-13-28-20/h3-8,11-12,18,20-21H,1-2,9-10,13-14H2,(H,25,26).
What are the key properties of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate?
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 413.45 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 16599980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).