methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate

C12H18F3NO4 — CID 57372807

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-6-7-11(8(17)19-5,12(13,14)15)16-9(18)20-10(2,3)4/h6H,1,7H2,2-5H3,(H,16,18)
InChIKeyYXXAYXYSSJXTCF-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.56
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate (PubChem CID 57372807) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
PubChem CID57372807
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-6-7-11(8(17)19-5,12(13,14)15)16-9(18)20-10(2,3)4/h6H,1,7H2,2-5H3,(H,16,18)
InChIKeyYXXAYXYSSJXTCF-UHFFFAOYSA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)pent-4-enoate
CID 11044337
methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 10658806
methyl 2-methyl-2-[[(2R)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate
CID 101061932
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
CID 101266831
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 142256779
tert-butyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 22282534
methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate
CID 135010267
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate (CID 57372807) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate is C=CCC(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)pent-4-enoate?
The InChIKey is YXXAYXYSSJXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-6-7-11(8(17)19-5,12(13,14)15)16-9(18)20-10(2,3)4/h6H,1,7H2,2-5H3,(H,16,18).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 297.27 g/mol, XLogP of 2.56, 4 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)pent-4-enoate is sourced from PubChem (CID 57372807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).