ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate

C14H16BrNO3 — CID 55007873

IUPACethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-3-19-14(18)10-16(2)13(17)8-7-11-5-4-6-12(15)9-11/h4-9H,3,10H2,1-2H3/b8-7+
InChIKeyAWQFSHPNVNOGGZ-BQYQJAHWSA-N
MW326.19 g/mol
LogP2.48
Rot. Bonds5

About ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate

ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate (PubChem CID 55007873) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
PubChem CID55007873
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Nameethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-3-19-14(18)10-16(2)13(17)8-7-11-5-4-6-12(15)9-11/h4-9H,3,10H2,1-2H3/b8-7+
InChIKeyAWQFSHPNVNOGGZ-BQYQJAHWSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.48
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

ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
CID 54978951
(E)-3-(3-bromophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 7974173
(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 2450532
ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
CID 76912232
3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950169
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022441
(E)-3-(3-bromophenyl)-N-ethyl-N-(3-hydroxypropyl)prop-2-enamide
CID 115771892
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549174
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 4193354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate (CID 55007873) is ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate?
The InChIKey is AWQFSHPNVNOGGZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-3-19-14(18)10-16(2)13(17)8-7-11-5-4-6-12(15)9-11/h4-9H,3,10H2,1-2H3/b8-7+.
What are the key properties of ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate?
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate has a molecular weight of 326.19 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate is sourced from PubChem (CID 55007873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).