methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate

C20H22F5NO6 — CID 88870844

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)(F)C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22F5NO6/c1-18(2,3)32-17(30)26-13(16(29)31-4)9-11-5-7-12(8-6-11)14(27)10-15(28)19(21,22)20(23,24)25/h5-8,13H,9-10H2,1-4H3,(H,26,30)
InChIKeyLVVGGOQVIMDKHU-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.63
Rot. Bonds8

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate (PubChem CID 88870844) has the molecular formula C20H22F5NO6 and a molecular weight of 467.39 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate
PubChem CID88870844
Molecular FormulaC20H22F5NO6
Molecular Weight467.39 g/mol
Exact Mass467.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)(F)C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22F5NO6/c1-18(2,3)32-17(30)26-13(16(29)31-4)9-11-5-7-12(8-6-11)14(27)10-15(28)19(21,22)20(23,24)25/h5-8,13H,9-10H2,1-4H3,(H,26,30)
InChIKeyLVVGGOQVIMDKHU-UHFFFAOYSA-N
XLogP3.63
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methane;methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159095924
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10597663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate (CID 88870844) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate is COC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)(F)C(F)(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate?
The InChIKey is LVVGGOQVIMDKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5NO6/c1-18(2,3)32-17(30)26-13(16(29)31-4)9-11-5-7-12(8-6-11)14(27)10-15(28)19(21,22)20(23,24)25/h5-8,13H,9-10H2,1-4H3,(H,26,30).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate has a molecular weight of 467.39 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5,5-pentafluoro-3-oxopentanoyl)phenyl]propanoate is sourced from PubChem (CID 88870844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).