tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane

C18H27FN2O3 — CID 142381656

IUPACtert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(N2CCOc3c(F)cccc32)C1
InChIInChI=1S/C16H21FN2O3.C2H6/c1-16(2,3)22-15(20)18-9-11(10-18)19-7-8-21-14-12(17)5-4-6-13(14)19;1-2/h4-6,11H,7-10H2,1-3H3;1-2H3
InChIKeyLTPVVGHOGSUNJT-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.67
Rot. Bonds1

About tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane

tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane (PubChem CID 142381656) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
PubChem CID142381656
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(N2CCOc3c(F)cccc32)C1
InChIInChI=1S/C16H21FN2O3.C2H6/c1-16(2,3)22-15(20)18-9-11(10-18)19-7-8-21-14-12(17)5-4-6-13(14)19;1-2/h4-6,11H,7-10H2,1-3H3;1-2H3
InChIKeyLTPVVGHOGSUNJT-UHFFFAOYSA-N
XLogP3.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane (CID 142381656) is tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC(N2CCOc3c(F)cccc32)C1.
What is the InChIKey of tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane?
The InChIKey is LTPVVGHOGSUNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3.C2H6/c1-16(2,3)22-15(20)18-9-11(10-18)19-7-8-21-14-12(17)5-4-6-13(14)19;1-2/h4-6,11H,7-10H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane?
tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane has a molecular weight of 338.42 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane is sourced from PubChem (CID 142381656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).