methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate

C15H19NO5 — CID 82338449

IUPACmethyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)C(C)Oc2cc(CO)ccc21
InChIInChI=1S/C15H19NO5/c1-10-15(19)16(7-3-4-14(18)20-2)12-6-5-11(9-17)8-13(12)21-10/h5-6,8,10,17H,3-4,7,9H2,1-2H3
InChIKeyKSRQORAZJVKIMA-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.25
Rot. Bonds5

About methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate

methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate (PubChem CID 82338449) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
PubChem CID82338449
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namemethyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)C(C)Oc2cc(CO)ccc21
InChIInChI=1S/C15H19NO5/c1-10-15(19)16(7-3-4-14(18)20-2)12-6-5-11(9-17)8-13(12)21-10/h5-6,8,10,17H,3-4,7,9H2,1-2H3
InChIKeyKSRQORAZJVKIMA-UHFFFAOYSA-N
XLogP1.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
ethyl 3-[7-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338707
4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338297
4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063646
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
CID 82338293
3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 79787669
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338257
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 69262978
7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338612
7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338610

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate?
The IUPAC name of methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate (CID 82338449) is methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate.
What is the SMILES notation for methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate?
The canonical SMILES for methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate is COC(=O)CCCN1C(=O)C(C)Oc2cc(CO)ccc21.
What is the InChIKey of methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate?
The InChIKey is KSRQORAZJVKIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10-15(19)16(7-3-4-14(18)20-2)12-6-5-11(9-17)8-13(12)21-10/h5-6,8,10,17H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate?
methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate has a molecular weight of 293.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate is sourced from PubChem (CID 82338449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).