methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate

C14H16F3NO4 — CID 135013495

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate
SMILESC#CCN(C(=O)OC(C)(C)C)C(C#C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-7-9-18(11(20)22-12(3,4)5)13(8-2,10(19)21-6)14(15,16)17/h1-2H,9H2,3-6H3
InChIKeyGIUQRSLQTGBQNW-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate (PubChem CID 135013495) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate
PubChem CID135013495
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate
SMILESC#CCN(C(=O)OC(C)(C)C)C(C#C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-7-9-18(11(20)22-12(3,4)5)13(8-2,10(19)21-6)14(15,16)17/h1-2H,9H2,3-6H3
InChIKeyGIUQRSLQTGBQNW-UHFFFAOYSA-N
XLogP1.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-ynylamino]-2-(trifluoromethyl)but-3-ynoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate (CID 135013495) is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate is C#CCN(C(=O)OC(C)(C)C)C(C#C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate?
The InChIKey is GIUQRSLQTGBQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-7-9-18(11(20)22-12(3,4)5)13(8-2,10(19)21-6)14(15,16)17/h1-2H,9H2,3-6H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)but-3-ynoate has a molecular weight of 319.28 g/mol, XLogP of 1.96, 3 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-ynylamino]-2-(trifluoromethyl)but-3-ynoate is sourced from PubChem (CID 135013495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).