methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate

C15H18F3NO4 — CID 135013591

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCN(C(=O)OC(C)(C)C)C(CC#C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-7-9-14(11(20)22-6,15(16,17)18)19(10-8-2)12(21)23-13(3,4)5/h1-2H,9-10H2,3-6H3
InChIKeyREOCPEKSJLXEKX-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate (PubChem CID 135013591) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate
PubChem CID135013591
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCN(C(=O)OC(C)(C)C)C(CC#C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-7-9-14(11(20)22-6,15(16,17)18)19(10-8-2)12(21)23-13(3,4)5/h1-2H,9-10H2,3-6H3
InChIKeyREOCPEKSJLXEKX-UHFFFAOYSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.35
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)pent-4-ynoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate (CID 135013591) is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate 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-ynylamino]-2-(trifluoromethyl)pent-4-ynoate?
The InChIKey is REOCPEKSJLXEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-7-9-14(11(20)22-6,15(16,17)18)19(10-8-2)12(21)23-13(3,4)5/h1-2H,9-10H2,3-6H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate has a molecular weight of 333.31 g/mol, XLogP of 2.35, 4 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)pent-4-ynoate is sourced from PubChem (CID 135013591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).