[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C21H22FNO5 — CID 8647129

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5/c1-13(18(24)14-5-9-16(22)10-6-14)27-19(25)15-7-11-17(12-8-15)23-20(26)28-21(2,3)4/h5-13H,1-4H3,(H,23,26)/t13-/m0/s1
InChIKeyRPRTXECIYWRJQW-ZDUSSCGKSA-N
MW387.41 g/mol
LogP4.60
Rot. Bonds5

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8647129) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8647129
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5/c1-13(18(24)14-5-9-16(22)10-6-14)27-19(25)15-7-11-17(12-8-15)23-20(26)28-21(2,3)4/h5-13H,1-4H3,(H,23,26)/t13-/m0/s1
InChIKeyRPRTXECIYWRJQW-ZDUSSCGKSA-N
XLogP4.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383772
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647289
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647287
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383791
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383790
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383823
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647080
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521071
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383794
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 18171371
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8647129) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is C[C@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is RPRTXECIYWRJQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-13(18(24)14-5-9-16(22)10-6-14)27-19(25)15-7-11-17(12-8-15)23-20(26)28-21(2,3)4/h5-13H,1-4H3,(H,23,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 387.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8647129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).