[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C13H12BrFN2O4 — CID 7972177

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cc(Br)ccc1F)C(=O)NC(N)=O
InChIInChI=1S/C13H12BrFN2O4/c1-7(12(19)17-13(16)20)21-11(18)5-2-8-6-9(14)3-4-10(8)15/h2-7H,1H3,(H3,16,17,19,20)/b5-2+/t7-/m0/s1
InChIKeyIJBBDZZJXHNWNX-KNQJERJVSA-N
MW359.15 g/mol
LogP1.73
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 7972177) has the molecular formula C13H12BrFN2O4 and a molecular weight of 359.15 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID7972177
Molecular FormulaC13H12BrFN2O4
Molecular Weight359.15 g/mol
Exact Mass358.00
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cc(Br)ccc1F)C(=O)NC(N)=O
InChIInChI=1S/C13H12BrFN2O4/c1-7(12(19)17-13(16)20)21-11(18)5-2-8-6-9(14)3-4-10(8)15/h2-7H,1H3,(H3,16,17,19,20)/b5-2+/t7-/m0/s1
InChIKeyIJBBDZZJXHNWNX-KNQJERJVSA-N
XLogP1.73
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.15
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623564
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623560
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 92938631
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971512
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650739
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953198
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 46790952
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485930

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 7972177) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cc(Br)ccc1F)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is IJBBDZZJXHNWNX-KNQJERJVSA-N. The full InChI is InChI=1S/C13H12BrFN2O4/c1-7(12(19)17-13(16)20)21-11(18)5-2-8-6-9(14)3-4-10(8)15/h2-7H,1H3,(H3,16,17,19,20)/b5-2+/t7-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 359.15 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7972177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).