[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C19H23BrFNO3 — CID 7650739

IUPAC[(2R)-1-[cyclohexyl(methyl)amino]-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)N(C)C1CCCCC1
InChIInChI=1S/C19H23BrFNO3/c1-13(19(24)22(2)16-6-4-3-5-7-16)25-18(23)11-8-14-12-15(20)9-10-17(14)21/h8-13,16H,3-7H2,1-2H3/b11-8+/t13-/m1/s1
InChIKeyFGALHLBJVJNISF-RUNBWSAHSA-N
MW412.30 g/mol
LogP4.32
Rot. Bonds5

About [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 7650739) has the molecular formula C19H23BrFNO3 and a molecular weight of 412.30 g/mol. Its IUPAC name is [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID7650739
Molecular FormulaC19H23BrFNO3
Molecular Weight412.30 g/mol
Exact Mass411.08
IUPAC Name[(2R)-1-[cyclohexyl(methyl)amino]-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)N(C)C1CCCCC1
InChIInChI=1S/C19H23BrFNO3/c1-13(19(24)22(2)16-6-4-3-5-7-16)25-18(23)11-8-14-12-15(20)9-10-17(14)21/h8-13,16H,3-7H2,1-2H3/b11-8+/t13-/m1/s1
InChIKeyFGALHLBJVJNISF-RUNBWSAHSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 7972177
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CID 9110557
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CID 9116825
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956948
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 43028676
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(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 7650739) is [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[cyclohexyl(methyl)amino]-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)N(C)C1CCCCC1.
What is the InChIKey of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is FGALHLBJVJNISF-RUNBWSAHSA-N. The full InChI is InChI=1S/C19H23BrFNO3/c1-13(19(24)22(2)16-6-4-3-5-7-16)25-18(23)11-8-14-12-15(20)9-10-17(14)21/h8-13,16H,3-7H2,1-2H3/b11-8+/t13-/m1/s1.
What are the key properties of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 412.30 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7650739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).