tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate

C17H21BrN2O4 — CID 2794762

IUPACtert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C17H21BrN2O4/c1-16(2,3)24-15(22)20-8-6-17(7-9-20)19-14(21)12-10-11(18)4-5-13(12)23-17/h4-5,10H,6-9H2,1-3H3,(H,19,21)
InChIKeyFKBBJWUNJKLMBK-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.30
Rot. Bonds

About tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate (PubChem CID 2794762) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
PubChem CID2794762
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Nametert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C17H21BrN2O4/c1-16(2,3)24-15(22)20-8-6-17(7-9-20)19-14(21)12-10-11(18)4-5-13(12)23-17/h4-5,10H,6-9H2,1-3H3,(H,19,21)
InChIKeyFKBBJWUNJKLMBK-UHFFFAOYSA-N
XLogP3.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate (CID 2794762) is tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)c1cc(Br)ccc1O2.
What is the InChIKey of tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate?
The InChIKey is FKBBJWUNJKLMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-16(2,3)24-15(22)20-8-6-17(7-9-20)19-14(21)12-10-11(18)4-5-13(12)23-17/h4-5,10H,6-9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 2794762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).