methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate

C15H16BrFN2O6 — CID 14370877

IUPACmethyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate
SMILESCOC(=O)Oc1cc(NC(=O)NC(C(=O)OC)=C(C)C)c(F)cc1Br
InChIInChI=1S/C15H16BrFN2O6/c1-7(2)12(13(20)23-3)19-14(21)18-10-6-11(25-15(22)24-4)8(16)5-9(10)17/h5-6H,1-4H3,(H2,18,19,21)
InChIKeyIRIXKTONFUGXFX-UHFFFAOYSA-N
MW419.20 g/mol
LogP3.32
Rot. Bonds4

About methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate

methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate (PubChem CID 14370877) has the molecular formula C15H16BrFN2O6 and a molecular weight of 419.20 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate
PubChem CID14370877
Molecular FormulaC15H16BrFN2O6
Molecular Weight419.20 g/mol
Exact Mass418.02
IUPAC Namemethyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate
SMILESCOC(=O)Oc1cc(NC(=O)NC(C(=O)OC)=C(C)C)c(F)cc1Br
InChIInChI=1S/C15H16BrFN2O6/c1-7(2)12(13(20)23-3)19-14(21)18-10-6-11(25-15(22)24-4)8(16)5-9(10)17/h5-6H,1-4H3,(H2,18,19,21)
InChIKeyIRIXKTONFUGXFX-UHFFFAOYSA-N
XLogP3.32
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.20
LogP ≤ 53.32
H-Bond Donors ≤ 52
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 methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate (CID 14370877) is methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate is COC(=O)Oc1cc(NC(=O)NC(C(=O)OC)=C(C)C)c(F)cc1Br.
What is the InChIKey of methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate?
The InChIKey is IRIXKTONFUGXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O6/c1-7(2)12(13(20)23-3)19-14(21)18-10-6-11(25-15(22)24-4)8(16)5-9(10)17/h5-6H,1-4H3,(H2,18,19,21).
What are the key properties of methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate?
methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate has a molecular weight of 419.20 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluoro-5-methoxycarbonyloxyphenyl)carbamoylamino]-3-methylbut-2-enoate is sourced from PubChem (CID 14370877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).