[3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C12H14F3NO6 — CID 176632128

IUPAC[3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(NC(=O)OC)C(F)(F)F
InChIInChI=1S/C12H14F3NO6/c1-4-8(17)21-6-11(12(13,14)15,16-10(19)20-3)7-22-9(18)5-2/h4-5H,1-2,6-7H2,3H3,(H,16,19)
InChIKeyGARDPQCVHWKCSA-UHFFFAOYSA-N
MW325.24 g/mol
LogP1.10
Rot. Bonds7

About [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 176632128) has the molecular formula C12H14F3NO6 and a molecular weight of 325.24 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID176632128
Molecular FormulaC12H14F3NO6
Molecular Weight325.24 g/mol
Exact Mass325.08
IUPAC Name[3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(NC(=O)OC)C(F)(F)F
InChIInChI=1S/C12H14F3NO6/c1-4-8(17)21-6-11(12(13,14)15,16-10(19)20-3)7-22-9(18)5-2/h4-5H,1-2,6-7H2,3H3,(H,16,19)
InChIKeyGARDPQCVHWKCSA-UHFFFAOYSA-N
XLogP1.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-Methyl-3-prop-2-enoyloxy-2-(2,2,3-trifluoropropoxycarbonylamino)propyl] prop-2-enoate
CID 89831907
[2-Methyl-3-(2-methylprop-2-enoyloxy)-2-(2,2,3-trifluoropropoxycarbonylamino)propyl] 2-methylprop-2-enoate
CID 89831908
[2-(1,2,2,3,3,3-Hexafluoropropoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 89831909
[2-Methyl-3-prop-2-enoyloxy-2-[[2,2,3,3-tetrafluoro-3-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-fluorooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]carbonylamino]propyl] prop-2-enoate
CID 89831915
[2-Methyl-3-prop-2-enoyloxy-2-[[2,2,2-trifluoro-1-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]ethoxy]carbonylamino]propyl] prop-2-enoate
CID 89831919
[2-(Fluoromethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 89831934
[2-Methyl-3-(2-methylprop-2-enoyloxy)-2-(2,2,3,3-tetrafluoropropoxycarbonylamino)propyl] 2-methylprop-2-enoate
CID 89834096
[2-Methyl-3-prop-2-enoyloxy-2-(2,2,3,3-tetrafluoropropoxycarbonylamino)propyl] prop-2-enoate
CID 89834098
[2-(2,2,3,3,4,4-Hexafluorobutoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 89834108
[2-(2,2,3,3,4,4,5,5,6,6-Decafluorohexoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 89834110
[2-(1,1,1,2,2,4,4-Heptafluoropentan-3-yloxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 89834143
[2-(2,2-Difluoroethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 89834144

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 176632128) is [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)(NC(=O)OC)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is GARDPQCVHWKCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO6/c1-4-8(17)21-6-11(12(13,14)15,16-10(19)20-3)7-22-9(18)5-2/h4-5H,1-2,6-7H2,3H3,(H,16,19).
What are the key properties of [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 325.24 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-(methoxycarbonylamino)-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 176632128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).