2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate

C21H29F3N2O10 — CID 59248527

IUPAC2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC(C)(COC(=O)NCCOC(=O)C(=C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C21H29F3N2O10/c1-13(2)15(27)32-8-6-25-18(30)35-10-20(5,17(29)34-12-21(22,23)24)11-36-19(31)26-7-9-33-16(28)14(3)4/h1,3,6-12H2,2,4-5H3,(H,25,30)(H,26,31)
InChIKeyKUHGQBDPZLPHNG-UHFFFAOYSA-N
MW526.46 g/mol
LogP1.79
Rot. Bonds14

About 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate

2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate (PubChem CID 59248527) has the molecular formula C21H29F3N2O10 and a molecular weight of 526.46 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate
PubChem CID59248527
Molecular FormulaC21H29F3N2O10
Molecular Weight526.46 g/mol
Exact Mass526.18
IUPAC Name2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCC(C)(COC(=O)NCCOC(=O)C(=C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C21H29F3N2O10/c1-13(2)15(27)32-8-6-25-18(30)35-10-20(5,17(29)34-12-21(22,23)24)11-36-19(31)26-7-9-33-16(28)14(3)4/h1,3,6-12H2,2,4-5H3,(H,25,30)(H,26,31)
InChIKeyKUHGQBDPZLPHNG-UHFFFAOYSA-N
XLogP1.79
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate (CID 59248527) is 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate is C=C(C)C(=O)OCCNC(=O)OCC(C)(COC(=O)NCCOC(=O)C(=C)C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate?
The InChIKey is KUHGQBDPZLPHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O10/c1-13(2)15(27)32-8-6-25-18(30)35-10-20(5,17(29)34-12-21(22,23)24)11-36-19(31)26-7-9-33-16(28)14(3)4/h1,3,6-12H2,2,4-5H3,(H,25,30)(H,26,31).
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate?
2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate has a molecular weight of 526.46 g/mol, XLogP of 1.79, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propanoate is sourced from PubChem (CID 59248527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).