ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C16H21NO4 — CID 3238362

IUPACethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H21NO4/c1-5-20-15(19)9-17-12-8-11(16(2,3)4)6-7-13(12)21-10-14(17)18/h6-8H,5,9-10H2,1-4H3
InChIKeySWKFSSASKAPWQM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.27
Rot. Bonds3

About ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate

ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 3238362) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID3238362
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H21NO4/c1-5-20-15(19)9-17-12-8-11(16(2,3)4)6-7-13(12)21-10-14(17)18/h6-8H,5,9-10H2,1-4H3
InChIKeySWKFSSASKAPWQM-UHFFFAOYSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 3238362) is ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CCOC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21.
What is the InChIKey of ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is SWKFSSASKAPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-20-15(19)9-17-12-8-11(16(2,3)4)6-7-13(12)21-10-14(17)18/h6-8H,5,9-10H2,1-4H3.
What are the key properties of ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 291.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 3238362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).