2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

C14H17NO6 — CID 82155937

IUPAC2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCCOc1cc(CO)cc2c1OCC(=O)N2C(C)C(=O)O
InChIInChI=1S/C14H17NO6/c1-3-20-11-5-9(6-16)4-10-13(11)21-7-12(17)15(10)8(2)14(18)19/h4-5,8,16H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyWEVCIQGNWIQJNS-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.78
Rot. Bonds5

About 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 82155937) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID82155937
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCCOc1cc(CO)cc2c1OCC(=O)N2C(C)C(=O)O
InChIInChI=1S/C14H17NO6/c1-3-20-11-5-9(6-16)4-10-13(11)21-7-12(17)15(10)8(2)14(18)19/h4-5,8,16H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyWEVCIQGNWIQJNS-UHFFFAOYSA-N
XLogP0.78
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid
CID 82155985
4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82155960
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338465
methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
CID 94762694
6-(hydroxymethyl)-4-(2-methylprop-2-enyl)-8-propoxy-1,4-benzoxazin-3-one
CID 82155998
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155876
(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155925
2-(3,5-dioxomorpholin-4-yl)propanoic acid
CID 61327379
N-[(2-ethoxyphenyl)methyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 22427061

Frequently Asked Questions

What is the IUPAC name of 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 82155937) is 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is CCOc1cc(CO)cc2c1OCC(=O)N2C(C)C(=O)O.
What is the InChIKey of 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is WEVCIQGNWIQJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-20-11-5-9(6-16)4-10-13(11)21-7-12(17)15(10)8(2)14(18)19/h4-5,8,16H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 295.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 82155937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).