methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate

C19H22F3NO6 — CID 59658356

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3NO6/c1-18(2,3)29-17(27)23-13(16(26)28-4)9-11-5-7-12(8-6-11)14(24)10-15(25)19(20,21)22/h5-8,13H,9-10H2,1-4H3,(H,23,27)
InChIKeyUBXLCJNVVKZSEF-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.00
Rot. Bonds7

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate (PubChem CID 59658356) has the molecular formula C19H22F3NO6 and a molecular weight of 417.38 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
PubChem CID59658356
Molecular FormulaC19H22F3NO6
Molecular Weight417.38 g/mol
Exact Mass417.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3NO6/c1-18(2,3)29-17(27)23-13(16(26)28-4)9-11-5-7-12(8-6-11)14(24)10-15(25)19(20,21)22/h5-8,13H,9-10H2,1-4H3,(H,23,27)
InChIKeyUBXLCJNVVKZSEF-UHFFFAOYSA-N
XLogP3.00
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate (CID 59658356) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate is COC(=O)C(Cc1ccc(C(=O)CC(=O)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-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate?
The InChIKey is UBXLCJNVVKZSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO6/c1-18(2,3)29-17(27)23-13(16(26)28-4)9-11-5-7-12(8-6-11)14(24)10-15(25)19(20,21)22/h5-8,13H,9-10H2,1-4H3,(H,23,27).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate has a molecular weight of 417.38 g/mol, XLogP of 3.00, 7 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-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate is sourced from PubChem (CID 59658356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).