[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate

C19H17BrFNO3 — CID 8955686

IUPAC[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1Br)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H17BrFNO3/c1-13(19(24)22-12-14-6-9-16(21)10-7-14)25-18(23)11-8-15-4-2-3-5-17(15)20/h2-11,13H,12H2,1H3,(H,22,24)/b11-8+/t13-/m1/s1
InChIKeyUFSPANZSPDBBQF-RUNBWSAHSA-N
MW406.25 g/mol
LogP3.85
Rot. Bonds6

About [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 8955686) has the molecular formula C19H17BrFNO3 and a molecular weight of 406.25 g/mol. Its IUPAC name is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID8955686
Molecular FormulaC19H17BrFNO3
Molecular Weight406.25 g/mol
Exact Mass405.04
IUPAC Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccccc1Br)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H17BrFNO3/c1-13(19(24)22-12-14-6-9-16(21)10-7-14)25-18(23)11-8-15-4-2-3-5-17(15)20/h2-11,13H,12H2,1H3,(H,22,24)/b11-8+/t13-/m1/s1
InChIKeyUFSPANZSPDBBQF-RUNBWSAHSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 46622786
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8642283
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55509264
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955586
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850662
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786924
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)acetate
CID 46646661
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 46620445
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 8955686) is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccccc1Br)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is UFSPANZSPDBBQF-RUNBWSAHSA-N. The full InChI is InChI=1S/C19H17BrFNO3/c1-13(19(24)22-12-14-6-9-16(21)10-7-14)25-18(23)11-8-15-4-2-3-5-17(15)20/h2-11,13H,12H2,1H3,(H,22,24)/b11-8+/t13-/m1/s1.
What are the key properties of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate?
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 406.25 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8955686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).