tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C12H19BrN2O3 — CID 91350918

IUPACtert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Br)NO2)CC1
InChIInChI=1S/C12H19BrN2O3/c1-11(2,3)17-10(16)15-6-4-12(5-7-15)8-9(13)14-18-12/h8,14H,4-7H2,1-3H3
InChIKeyLLNQXYFVVVPJGC-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.53
Rot. Bonds

About tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 91350918) has the molecular formula C12H19BrN2O3 and a molecular weight of 319.20 g/mol. Its IUPAC name is tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID91350918
Molecular FormulaC12H19BrN2O3
Molecular Weight319.20 g/mol
Exact Mass318.06
IUPAC Nametert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Br)NO2)CC1
InChIInChI=1S/C12H19BrN2O3/c1-11(2,3)17-10(16)15-6-4-12(5-7-15)8-9(13)14-18-12/h8,14H,4-7H2,1-3H3
InChIKeyLLNQXYFVVVPJGC-UHFFFAOYSA-N
XLogP2.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91273919
4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 170991967
tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91337093
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 4-(dimethylamino)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 134818881
tert-butyl 3-trimethylsilyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
CID 164762717
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423641
tert-butyl (5R)-3-bromo-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 58134908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 91350918) is tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(Br)NO2)CC1.
What is the InChIKey of tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is LLNQXYFVVVPJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3/c1-11(2,3)17-10(16)15-6-4-12(5-7-15)8-9(13)14-18-12/h8,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 319.20 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 91350918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).