[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

C20H20BrNO3 — CID 8663085

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-15(20(24)22(2)14-17-7-4-3-5-8-17)25-19(23)12-11-16-9-6-10-18(21)13-16/h3-13,15H,14H2,1-2H3/b12-11+/t15-/m0/s1
InChIKeyDKUIAJZULFMYNY-RUMSDORHSA-N
MW402.29 g/mol
LogP4.05
Rot. Bonds6

About [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 8663085) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID8663085
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-15(20(24)22(2)14-17-7-4-3-5-8-17)25-19(23)12-11-16-9-6-10-18(21)13-16/h3-13,15H,14H2,1-2H3/b12-11+/t15-/m0/s1
InChIKeyDKUIAJZULFMYNY-RUMSDORHSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868742
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868743
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 43028147
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661162
(2S)-N-benzyl-2-(6-bromonaphthalen-2-yl)oxy-N-methylpropanamide
CID 7786732
1-benzyl-3-[(E)-2-(3-bromophenyl)ethenyl]-1-methylurea
CID 108906930
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 43028676
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808462
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721503
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3-bromophenyl)prop-2-enoate
CID 3896098
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 8663085) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is DKUIAJZULFMYNY-RUMSDORHSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-15(20(24)22(2)14-17-7-4-3-5-8-17)25-19(23)12-11-16-9-6-10-18(21)13-16/h3-13,15H,14H2,1-2H3/b12-11+/t15-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 402.29 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8663085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).