(2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate

C12H15NO4 — CID 2557595

IUPAC(2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(N)=O)cc1
InChIInChI=1S/C12H15NO4/c1-16-10-5-2-9(3-6-10)4-7-12(15)17-8-11(13)14/h2-3,5-6H,4,7-8H2,1H3,(H2,13,14)
InChIKeyDXVHIIUJHSDXEJ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.66
Rot. Bonds6

About (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate

(2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate (PubChem CID 2557595) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate
PubChem CID2557595
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(N)=O)cc1
InChIInChI=1S/C12H15NO4/c1-16-10-5-2-9(3-6-10)4-7-12(15)17-8-11(13)14/h2-3,5-6H,4,7-8H2,1H3,(H2,13,14)
InChIKeyDXVHIIUJHSDXEJ-UHFFFAOYSA-N
XLogP0.66
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate (CID 2557595) is (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(N)=O)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate?
The InChIKey is DXVHIIUJHSDXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-10-5-2-9(3-6-10)4-7-12(15)17-8-11(13)14/h2-3,5-6H,4,7-8H2,1H3,(H2,13,14).
What are the key properties of (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate?
(2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate has a molecular weight of 237.25 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 2557595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).