tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate

C16H19FN2O5 — CID 156785786

IUPACtert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc3c(cc2F)OCC(=O)N3)C1
InChIInChI=1S/C16H19FN2O5/c1-16(2,3)24-15(21)19-6-9(7-19)23-12-5-11-13(4-10(12)17)22-8-14(20)18-11/h4-5,9H,6-8H2,1-3H3,(H,18,20)
InChIKeyCDEUBGAEGBMNAM-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate

tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate (PubChem CID 156785786) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate
PubChem CID156785786
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Nametert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc3c(cc2F)OCC(=O)N3)C1
InChIInChI=1S/C16H19FN2O5/c1-16(2,3)24-15(21)19-6-9(7-19)23-12-5-11-13(4-10(12)17)22-8-14(20)18-11/h4-5,9H,6-8H2,1-3H3,(H,18,20)
InChIKeyCDEUBGAEGBMNAM-UHFFFAOYSA-N
XLogP2.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate (CID 156785786) is tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc3c(cc2F)OCC(=O)N3)C1.
What is the InChIKey of tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate?
The InChIKey is CDEUBGAEGBMNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5/c1-16(2,3)24-15(21)19-6-9(7-19)23-12-5-11-13(4-10(12)17)22-8-14(20)18-11/h4-5,9H,6-8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate?
tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate has a molecular weight of 338.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)oxy]azetidine-1-carboxylate is sourced from PubChem (CID 156785786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).