tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate

C22H30N2O7 — CID 86727357

IUPACtert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate
SMILESCCOC(=O)C(C)N1C(=O)COc2ccc(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C22H30N2O7/c1-7-28-19(26)14(2)24-16-10-15(8-9-17(16)29-11-18(24)25)30-22(6)12-23(13-22)20(27)31-21(3,4)5/h8-10,14H,7,11-13H2,1-6H3
InChIKeyLTJIJAJMJIMICJ-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.75
Rot. Bonds5

About tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate

tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate (PubChem CID 86727357) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate
PubChem CID86727357
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate
SMILESCCOC(=O)C(C)N1C(=O)COc2ccc(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C22H30N2O7/c1-7-28-19(26)14(2)24-16-10-15(8-9-17(16)29-11-18(24)25)30-22(6)12-23(13-22)20(27)31-21(3,4)5/h8-10,14H,7,11-13H2,1-6H3
InChIKeyLTJIJAJMJIMICJ-UHFFFAOYSA-N
XLogP2.75
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 158873903
ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 86727355
ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 86727626
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 160964467
tert-butyl 3-[1-[4-[(2R)-1-amino-1-oxopropan-2-yl]-3-imino-1,4-benzoxazin-6-yl]ethenyl]-3-methylazetidine-1-carboxylate
CID 90230668
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3291345
ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
CID 162023482
propan-2-yl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82019545
ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one
CID 159102111
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate (CID 86727357) is tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate is CCOC(=O)C(C)N1C(=O)COc2ccc(OC3(C)CN(C(=O)OC(C)(C)C)C3)cc21.
What is the InChIKey of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate?
The InChIKey is LTJIJAJMJIMICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-7-28-19(26)14(2)24-16-10-15(8-9-17(16)29-11-18(24)25)30-22(6)12-23(13-22)20(27)31-21(3,4)5/h8-10,14H,7,11-13H2,1-6H3.
What are the key properties of tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 86727357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).