4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C15H19NO5 — CID 103019172

IUPAC4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCOC(C)(C)CC(=O)N1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C15H19NO5/c1-15(2,20-3)9-12(17)16-7-8-21-13-10(14(18)19)5-4-6-11(13)16/h4-6H,7-9H2,1-3H3,(H,18,19)
InChIKeyCSUAQLFBKFICEO-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.93
Rot. Bonds4

About 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 103019172) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID103019172
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCOC(C)(C)CC(=O)N1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C15H19NO5/c1-15(2,20-3)9-12(17)16-7-8-21-13-10(14(18)19)5-4-6-11(13)16/h4-6H,7-9H2,1-3H3,(H,18,19)
InChIKeyCSUAQLFBKFICEO-UHFFFAOYSA-N
XLogP1.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 103019172) is 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is COC(C)(C)CC(=O)N1CCOc2c(C(=O)O)cccc21.
What is the InChIKey of 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is CSUAQLFBKFICEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,20-3)9-12(17)16-7-8-21-13-10(14(18)19)5-4-6-11(13)16/h4-6H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 103019172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).