methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate

C15H22F3NO4 — CID 10860675

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCN(C(=O)OC(C)(C)C)C(CC=C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H22F3NO4/c1-7-9-14(11(20)22-6,15(16,17)18)19(10-8-2)12(21)23-13(3,4)5/h7-8H,1-2,9-10H2,3-6H3
InChIKeyRATYXEPKEBOGNO-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate (PubChem CID 10860675) has the molecular formula C15H22F3NO4 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate
PubChem CID10860675
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCN(C(=O)OC(C)(C)C)C(CC=C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H22F3NO4/c1-7-9-14(11(20)22-6,15(16,17)18)19(10-8-2)12(21)23-13(3,4)5/h7-8H,1-2,9-10H2,3-6H3
InChIKeyRATYXEPKEBOGNO-UHFFFAOYSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.46
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)pent-4-enoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate (CID 10860675) is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate is C=CCN(C(=O)OC(C)(C)C)C(CC=C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is RATYXEPKEBOGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO4/c1-7-9-14(11(20)22-6,15(16,17)18)19(10-8-2)12(21)23-13(3,4)5/h7-8H,1-2,9-10H2,3-6H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 337.34 g/mol, XLogP of 3.46, 6 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)pent-4-enoate is sourced from PubChem (CID 10860675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).