methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate

C14H17Br2NO3 — CID 176895460

IUPACmethyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate
SMILESC=CCNC(c1ccc(OC)cc1)C(Br)(Br)C(=O)OC
InChIInChI=1S/C14H17Br2NO3/c1-4-9-17-12(14(15,16)13(18)20-3)10-5-7-11(19-2)8-6-10/h4-8,12,17H,1,9H2,2-3H3
InChIKeyWVILVLXHELEWLA-UHFFFAOYSA-N
MW407.10 g/mol
LogP3.17
Rot. Bonds7

About methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate

methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate (PubChem CID 176895460) has the molecular formula C14H17Br2NO3 and a molecular weight of 407.10 g/mol. Its IUPAC name is methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate
PubChem CID176895460
Molecular FormulaC14H17Br2NO3
Molecular Weight407.10 g/mol
Exact Mass404.96
IUPAC Namemethyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate
SMILESC=CCNC(c1ccc(OC)cc1)C(Br)(Br)C(=O)OC
InChIInChI=1S/C14H17Br2NO3/c1-4-9-17-12(14(15,16)13(18)20-3)10-5-7-11(19-2)8-6-10/h4-8,12,17H,1,9H2,2-3H3
InChIKeyWVILVLXHELEWLA-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate
CID 11808469
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81363876
prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate
CID 71473221
methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate
CID 62355280
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
N'-(4-methoxyphenyl)-N-prop-2-enyloxamide
CID 3102348
methyl 2-hydroxy-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644811
ethyl 2-(prop-2-enylamino)-2-(4-propoxyphenyl)acetate
CID 62496644
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate?
The IUPAC name of methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate (CID 176895460) is methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate.
What is the SMILES notation for methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate?
The canonical SMILES for methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate is C=CCNC(c1ccc(OC)cc1)C(Br)(Br)C(=O)OC.
What is the InChIKey of methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate?
The InChIKey is WVILVLXHELEWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3/c1-4-9-17-12(14(15,16)13(18)20-3)10-5-7-11(19-2)8-6-10/h4-8,12,17H,1,9H2,2-3H3.
What are the key properties of methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate?
methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate has a molecular weight of 407.10 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate is sourced from PubChem (CID 176895460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).