ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C16H21NO4 — CID 51045402

IUPACethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C16H21NO4/c1-5-20-15(19)9-17-12-7-6-11(16(2,3)4)8-13(12)21-10-14(17)18/h6-8H,5,9-10H2,1-4H3
InChIKeyAWVYOIWQYRGITQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.27
Rot. Bonds3

About ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate

ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 51045402) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID51045402
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C16H21NO4/c1-5-20-15(19)9-17-12-7-6-11(16(2,3)4)8-13(12)21-10-14(17)18/h6-8H,5,9-10H2,1-4H3
InChIKeyAWVYOIWQYRGITQ-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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Related Compounds

2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethylphenyl)acetamide
CID 51046889
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 51046883
(2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38959105
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 46857160
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 15994004
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 138634205
propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338770
ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44724583
diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
CID 39403095
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-carbamoylacetamide
CID 62987720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 51045402) is ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CCOC(=O)CN1C(=O)COc2cc(C(C)(C)C)ccc21.
What is the InChIKey of ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is AWVYOIWQYRGITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-20-15(19)9-17-12-7-6-11(16(2,3)4)8-13(12)21-10-14(17)18/h6-8H,5,9-10H2,1-4H3.
What are the key properties of ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
ethyl 2-(7-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-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 51045402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).