methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate

C13H15NO4 — CID 2186562

IUPACmethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C13H15NO4/c1-17-11-6-3-10(4-7-11)5-8-12(15)14-9-13(16)18-2/h3-8H,9H2,1-2H3,(H,14,15)/b8-5+
InChIKeyMNHCUGUXCNTEHJ-VMPITWQZSA-N
MW249.27 g/mol
LogP1.00
Rot. Bonds5

About methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate

methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate (PubChem CID 2186562) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate
PubChem CID2186562
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C13H15NO4/c1-17-11-6-3-10(4-7-11)5-8-12(15)14-9-13(16)18-2/h3-8H,9H2,1-2H3,(H,14,15)/b8-5+
InChIKeyMNHCUGUXCNTEHJ-VMPITWQZSA-N
XLogP1.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Acetylamino)-3-(4-methoxyphenyl)acrylic acid
CID 1550409
Tmppaa
CID 889955
(2S)-2-[3-(4-methoxyphenyl)prop-2-enamido]-3-methylbutanoic acid
CID 2517552
(3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 6374432
Cinnamamide, N-allyl-3,4-dimethoxy-
CID 1591527
(E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 5702914
Diolamine methoxycinnamate
CID 6440189
N-Feruloylglycine
CID 5280527
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543523
(6E)-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
CID 5890427
2-[3-(4-Methoxyphenyl)prop-2-enamido]-4-(methylsulfanyl)butanoic acid
CID 5930436
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6182229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate (CID 2186562) is methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate is COC(=O)CNC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate?
The InChIKey is MNHCUGUXCNTEHJ-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-11-6-3-10(4-7-11)5-8-12(15)14-9-13(16)18-2/h3-8H,9H2,1-2H3,(H,14,15)/b8-5+.
What are the key properties of methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate?
methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate has a molecular weight of 249.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 2186562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).