[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

C22H24FNO5 — CID 8562360

IUPAC[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1F
InChIInChI=1S/C22H24FNO5/c1-14-5-8-17(12-20(14)23)24-21(25)15(2)29-22(26)16-6-9-18(10-7-16)28-13-19-4-3-11-27-19/h5-10,12,15,19H,3-4,11,13H2,1-2H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyGZADXHDVXCYRNY-KXBFYZLASA-N
MW401.43 g/mol
LogP3.88
Rot. Bonds7

About [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (PubChem CID 8562360) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
PubChem CID8562360
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1F
InChIInChI=1S/C22H24FNO5/c1-14-5-8-17(12-20(14)23)24-21(25)15(2)29-22(26)16-6-9-18(10-7-16)28-13-19-4-3-11-27-19/h5-10,12,15,19H,3-4,11,13H2,1-2H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyGZADXHDVXCYRNY-KXBFYZLASA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.88
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
[(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
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2424310
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382801
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8561650
2-methyl-3-(methylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 119712739
N-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580258
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562904
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18091504
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 39907902

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (CID 8562360) is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1F.
What is the InChIKey of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is GZADXHDVXCYRNY-KXBFYZLASA-N. The full InChI is InChI=1S/C22H24FNO5/c1-14-5-8-17(12-20(14)23)24-21(25)15(2)29-22(26)16-6-9-18(10-7-16)28-13-19-4-3-11-27-19/h5-10,12,15,19H,3-4,11,13H2,1-2H3,(H,24,25)/t15-,19-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 401.43 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 8562360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).