[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

C21H22FNO5 — CID 7445362

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@H](OC(=O)c1ccc(OC[C@H]2CCCO2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H22FNO5/c1-14(20(24)23-17-8-6-16(22)7-9-17)28-21(25)15-4-10-18(11-5-15)27-13-19-3-2-12-26-19/h4-11,14,19H,2-3,12-13H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyISLHPMOELRGDNA-IFXJQAMLSA-N
MW387.41 g/mol
LogP3.57
Rot. Bonds7

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (PubChem CID 7445362) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
PubChem CID7445362
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@H](OC(=O)c1ccc(OC[C@H]2CCCO2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H22FNO5/c1-14(20(24)23-17-8-6-16(22)7-9-17)28-21(25)15-4-10-18(11-5-15)27-13-19-3-2-12-26-19/h4-11,14,19H,2-3,12-13H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyISLHPMOELRGDNA-IFXJQAMLSA-N
XLogP3.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8562360
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562745
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445216
2-methyl-3-(methylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 119712739
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18091504
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 39907902
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562904
(2R)-2-(2-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 9295727
4-(4-fluorophenyl)-4-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 87020615
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 16599980
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2424310

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (CID 7445362) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is C[C@H](OC(=O)c1ccc(OC[C@H]2CCCO2)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is ISLHPMOELRGDNA-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-14(20(24)23-17-8-6-16(22)7-9-17)28-21(25)15-4-10-18(11-5-15)27-13-19-3-2-12-26-19/h4-11,14,19H,2-3,12-13H2,1H3,(H,23,24)/t14-,19+/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 387.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 7445362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).