5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid

C17H19NO4 — CID 121267462

IUPAC5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C(c2cc3ccccc3o2)=CO1
InChIInChI=1S/C17H19NO4/c1-17(2,3)15-9-18(16(19)20)12(10-21-15)14-8-11-6-4-5-7-13(11)22-14/h4-8,10,15H,9H2,1-3H3,(H,19,20)
InChIKeyQOBQKYLVQHDPNK-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.16
Rot. Bonds1

About 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid

5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid (PubChem CID 121267462) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid
PubChem CID121267462
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C(c2cc3ccccc3o2)=CO1
InChIInChI=1S/C17H19NO4/c1-17(2,3)15-9-18(16(19)20)12(10-21-15)14-8-11-6-4-5-7-13(11)22-14/h4-8,10,15H,9H2,1-3H3,(H,19,20)
InChIKeyQOBQKYLVQHDPNK-UHFFFAOYSA-N
XLogP4.16
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid?
The IUPAC name of 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid (CID 121267462) is 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid?
The canonical SMILES for 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C(c2cc3ccccc3o2)=CO1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid?
The InChIKey is QOBQKYLVQHDPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)15-9-18(16(19)20)12(10-21-15)14-8-11-6-4-5-7-13(11)22-14/h4-8,10,15H,9H2,1-3H3,(H,19,20).
What are the key properties of 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid?
5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-2-tert-butyl-2,3-dihydro-1,4-oxazine-4-carboxylic acid is sourced from PubChem (CID 121267462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).