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

C20H24F3NO6 — CID 70972403

IUPACmethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24F3NO6/c1-19(2,3)30-18(28)24(4)14(17(27)29-5)10-12-6-8-13(9-7-12)15(25)11-16(26)20(21,22)23/h6-9,14H,10-11H2,1-5H3
InChIKeyJRZQOVKCNWHTET-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.34
Rot. Bonds7

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

methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate (PubChem CID 70972403) has the molecular formula C20H24F3NO6 and a molecular weight of 431.41 g/mol. Its IUPAC name is methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
PubChem CID70972403
Molecular FormulaC20H24F3NO6
Molecular Weight431.41 g/mol
Exact Mass431.16
IUPAC Namemethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24F3NO6/c1-19(2,3)30-18(28)24(4)14(17(27)29-5)10-12-6-8-13(9-7-12)15(25)11-16(26)20(21,22)23/h6-9,14H,10-11H2,1-5H3
InChIKeyJRZQOVKCNWHTET-UHFFFAOYSA-N
XLogP3.34
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate?
The IUPAC name of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate (CID 70972403) is methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate is COC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate?
The InChIKey is JRZQOVKCNWHTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO6/c1-19(2,3)30-18(28)24(4)14(17(27)29-5)10-12-6-8-13(9-7-12)15(25)11-16(26)20(21,22)23/h6-9,14H,10-11H2,1-5H3.
What are the key properties of methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate?
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate has a molecular weight of 431.41 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate is sourced from PubChem (CID 70972403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).