prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate

C14H14BrCl2NO3 — CID 11223170

IUPACprop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate
SMILESC=CCOC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)C(Cl)Cl
InChIInChI=1S/C14H14BrCl2NO3/c1-2-7-21-14(20)11(18-13(19)12(16)17)8-9-3-5-10(15)6-4-9/h2-6,11-12H,1,7-8H2,(H,18,19)/t11-/m1/s1
InChIKeyXEJAYNZZMUORJW-LLVKDONJSA-N
MW395.08 g/mol
LogP3.01
Rot. Bonds7

About prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate

prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate (PubChem CID 11223170) has the molecular formula C14H14BrCl2NO3 and a molecular weight of 395.08 g/mol. Its IUPAC name is prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate
PubChem CID11223170
Molecular FormulaC14H14BrCl2NO3
Molecular Weight395.08 g/mol
Exact Mass392.95
IUPAC Nameprop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate
SMILESC=CCOC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)C(Cl)Cl
InChIInChI=1S/C14H14BrCl2NO3/c1-2-7-21-14(20)11(18-13(19)12(16)17)8-9-3-5-10(15)6-4-9/h2-6,11-12H,1,7-8H2,(H,18,19)/t11-/m1/s1
InChIKeyXEJAYNZZMUORJW-LLVKDONJSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.08
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 155817769
prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate
CID 67861477
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
CID 10755288
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
prop-2-enyl (2R)-2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40578348
carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 137423914
prop-2-enyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10496804
prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate
CID 102042910
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
prop-2-enyl (2S)-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanoate
CID 40634959
methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
CID 123945198

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate?
The IUPAC name of prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate (CID 11223170) is prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate.
What is the SMILES notation for prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate?
The canonical SMILES for prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate is C=CCOC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)C(Cl)Cl.
What is the InChIKey of prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate?
The InChIKey is XEJAYNZZMUORJW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14BrCl2NO3/c1-2-7-21-14(20)11(18-13(19)12(16)17)8-9-3-5-10(15)6-4-9/h2-6,11-12H,1,7-8H2,(H,18,19)/t11-/m1/s1.
What are the key properties of prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate?
prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate has a molecular weight of 395.08 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate is sourced from PubChem (CID 11223170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).