ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate

C13H17NO5 — CID 70658842

IUPACethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1ccc(CO)cc1OC
InChIInChI=1S/C13H17NO5/c1-3-19-13(17)12(16)14-7-10-5-4-9(8-15)6-11(10)18-2/h4-6,15H,3,7-8H2,1-2H3,(H,14,16)
InChIKeyJQAXOJUUIOTQDX-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.37
Rot. Bonds5

About ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate

ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate (PubChem CID 70658842) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate
PubChem CID70658842
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1ccc(CO)cc1OC
InChIInChI=1S/C13H17NO5/c1-3-19-13(17)12(16)14-7-10-5-4-9(8-15)6-11(10)18-2/h4-6,15H,3,7-8H2,1-2H3,(H,14,16)
InChIKeyJQAXOJUUIOTQDX-UHFFFAOYSA-N
XLogP0.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]-2-oxoacetate
CID 115141968
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
CID 115141983
N-[(4-amino-2-methoxyphenyl)methyl]-2-(4-aminophenyl)acetamide
CID 143586578
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
CID 86009834
2-[(2-methoxy-4-methylphenyl)methylamino]-2-oxoacetic acid
CID 67265253
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
ethyl N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamate
CID 110782911
ethyl 2-[5-(hydroxymethyl)-2-methoxyphenoxy]butanoate
CID 64662769
[3-methoxy-4-[(2-methylphenyl)methyl]phenyl]methanol
CID 22408163
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N'-[(3-ethyl-4-methoxyphenyl)methyl]oxamide
CID 115191824

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate (CID 70658842) is ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCc1ccc(CO)cc1OC.
What is the InChIKey of ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate?
The InChIKey is JQAXOJUUIOTQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-19-13(17)12(16)14-7-10-5-4-9(8-15)6-11(10)18-2/h4-6,15H,3,7-8H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate?
ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate has a molecular weight of 267.28 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(hydroxymethyl)-2-methoxyphenyl]methylamino]-2-oxoacetate is sourced from PubChem (CID 70658842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).