methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate

C11H16F3NO4 — CID 10858992

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(NC(=O)OC(C)(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-6-10(7(16)18-5,11(12,13)14)15-8(17)19-9(2,3)4/h6H,1H2,2-5H3,(H,15,17)
InChIKeyMPOLYBMOYXHNRA-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.17
Rot. Bonds3

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate (PubChem CID 10858992) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate
PubChem CID10858992
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(NC(=O)OC(C)(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-6-10(7(16)18-5,11(12,13)14)15-8(17)19-9(2,3)4/h6H,1H2,2-5H3,(H,15,17)
InChIKeyMPOLYBMOYXHNRA-UHFFFAOYSA-N
XLogP2.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
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)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate (CID 10858992) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate is C=CC(NC(=O)OC(C)(C)C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate?
The InChIKey is MPOLYBMOYXHNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-6-10(7(16)18-5,11(12,13)14)15-8(17)19-9(2,3)4/h6H,1H2,2-5H3,(H,15,17).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate has a molecular weight of 283.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)but-3-enoate is sourced from PubChem (CID 10858992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).