methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate

C13H14BrNO4 — CID 103879637

IUPACmethyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C13H14BrNO4/c1-19-13(18)11(16)8-15-12(17)7-6-9-4-2-3-5-10(9)14/h2-7,11,16H,8H2,1H3,(H,15,17)/b7-6+
InChIKeyWASOBJRMZTXQLJ-VOTSOKGWSA-N
MW328.16 g/mol
LogP1.11
Rot. Bonds5

About methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate

methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate (PubChem CID 103879637) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
PubChem CID103879637
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namemethyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C13H14BrNO4/c1-19-13(18)11(16)8-15-12(17)7-6-9-4-2-3-5-10(9)14/h2-7,11,16H,8H2,1H3,(H,15,17)/b7-6+
InChIKeyWASOBJRMZTXQLJ-VOTSOKGWSA-N
XLogP1.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxypropanoate
CID 103879318
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
CID 103879653
ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate
CID 55645248
diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
CID 25474462
methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 113358679
3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106164334
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate (CID 103879637) is methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate?
The InChIKey is WASOBJRMZTXQLJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-19-13(18)11(16)8-15-12(17)7-6-9-4-2-3-5-10(9)14/h2-7,11,16H,8H2,1H3,(H,15,17)/b7-6+.
What are the key properties of methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate?
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate has a molecular weight of 328.16 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 103879637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).