ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate

C16H18BrFN2O6 — CID 54537206

IUPACethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate
SMILESCCOC(=O)C(=C(C)C)N(C(N)=O)c1cc(OC(=O)OC)c(Br)cc1F
InChIInChI=1S/C16H18BrFN2O6/c1-5-25-14(21)13(8(2)3)20(15(19)22)11-7-12(26-16(23)24-4)9(17)6-10(11)18/h6-7H,5H2,1-4H3,(H2,19,22)
InChIKeyZAPTWZDLLNXQMA-UHFFFAOYSA-N
MW433.23 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate

ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate (PubChem CID 54537206) has the molecular formula C16H18BrFN2O6 and a molecular weight of 433.23 g/mol. Its IUPAC name is ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate
PubChem CID54537206
Molecular FormulaC16H18BrFN2O6
Molecular Weight433.23 g/mol
Exact Mass432.03
IUPAC Nameethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate
SMILESCCOC(=O)C(=C(C)C)N(C(N)=O)c1cc(OC(=O)OC)c(Br)cc1F
InChIInChI=1S/C16H18BrFN2O6/c1-5-25-14(21)13(8(2)3)20(15(19)22)11-7-12(26-16(23)24-4)9(17)6-10(11)18/h6-7H,5H2,1-4H3,(H2,19,22)
InChIKeyZAPTWZDLLNXQMA-UHFFFAOYSA-N
XLogP3.48
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate?
The IUPAC name of ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate (CID 54537206) is ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate?
The canonical SMILES for ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate is CCOC(=O)C(=C(C)C)N(C(N)=O)c1cc(OC(=O)OC)c(Br)cc1F.
What is the InChIKey of ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate?
The InChIKey is ZAPTWZDLLNXQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O6/c1-5-25-14(21)13(8(2)3)20(15(19)22)11-7-12(26-16(23)24-4)9(17)6-10(11)18/h6-7H,5H2,1-4H3,(H2,19,22).
What are the key properties of ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate?
ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate has a molecular weight of 433.23 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-N-carbamoyl-2-fluoro-5-methoxycarbonyloxyanilino)-3-methylbut-2-enoate is sourced from PubChem (CID 54537206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).