(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate

C12H13NO4 — CID 2541550

IUPAC(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(N)=O
InChIInChI=1S/C12H13NO4/c1-16-10-5-3-2-4-9(10)6-7-12(15)17-8-11(13)14/h2-7H,8H2,1H3,(H2,13,14)/b7-6+
InChIKeySEWOXDAXPNMLSS-VOTSOKGWSA-N
MW235.24 g/mol
LogP0.74
Rot. Bonds5

About (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate

(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 2541550) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID2541550
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(N)=O
InChIInChI=1S/C12H13NO4/c1-16-10-5-3-2-4-9(10)6-7-12(15)17-8-11(13)14/h2-7H,8H2,1H3,(H2,13,14)/b7-6+
InChIKeySEWOXDAXPNMLSS-VOTSOKGWSA-N
XLogP0.74
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.74
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

phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
CID 3632241
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541665
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
2-[3-(2-methoxyphenyl)prop-2-enoyloxy]ethyl-dimethylazanium
CID 3350650
[2-(2-methylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3300739
methyl (2S,3S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
CID 9289081

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 2541550) is (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is SEWOXDAXPNMLSS-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-10-5-3-2-4-9(10)6-7-12(15)17-8-11(13)14/h2-7H,8H2,1H3,(H2,13,14)/b7-6+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2541550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).