methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate

C16H24F3NO4 — CID 11110912

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)(N(CC=C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H24F3NO4/c1-7-9-10-15(12(21)23-6,16(17,18)19)20(11-8-2)13(22)24-14(3,4)5/h7-8H,1-2,9-11H2,3-6H3
InChIKeyPIZNKCHANVZHQL-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.85
Rot. Bonds7

About methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate (PubChem CID 11110912) has the molecular formula C16H24F3NO4 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate
PubChem CID11110912
Molecular FormulaC16H24F3NO4
Molecular Weight351.37 g/mol
Exact Mass351.17
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC)(N(CC=C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H24F3NO4/c1-7-9-10-15(12(21)23-6,16(17,18)19)20(11-8-2)13(22)24-14(3,4)5/h7-8H,1-2,9-11H2,3-6H3
InChIKeyPIZNKCHANVZHQL-UHFFFAOYSA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate (CID 11110912) is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate is C=CCCC(C(=O)OC)(N(CC=C)C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate?
The InChIKey is PIZNKCHANVZHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO4/c1-7-9-10-15(12(21)23-6,16(17,18)19)20(11-8-2)13(22)24-14(3,4)5/h7-8H,1-2,9-11H2,3-6H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate has a molecular weight of 351.37 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)hex-5-enoate is sourced from PubChem (CID 11110912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).