tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate

C12H19BrN2O3 — CID 118897864

IUPACtert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Br)=NO2)C1(C)C
InChIInChI=1S/C12H19BrN2O3/c1-10(2,3)17-9(16)15-7-12(11(15,4)5)6-8(13)14-18-12/h6-7H2,1-5H3
InChIKeyUGMPDUIZIHGITM-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.88
Rot. Bonds

About tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate

tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate (PubChem CID 118897864) has the molecular formula C12H19BrN2O3 and a molecular weight of 319.20 g/mol. Its IUPAC name is tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate
PubChem CID118897864
Molecular FormulaC12H19BrN2O3
Molecular Weight319.20 g/mol
Exact Mass318.06
IUPAC Nametert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Br)=NO2)C1(C)C
InChIInChI=1S/C12H19BrN2O3/c1-10(2,3)17-9(16)15-7-12(11(15,4)5)6-8(13)14-18-12/h6-7H2,1-5H3
InChIKeyUGMPDUIZIHGITM-UHFFFAOYSA-N
XLogP2.88
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5R)-3-bromo-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 58134908
tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 24828330
1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
CID 155290457
ditert-butyl 3-bromo-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 121229345
tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate
CID 172993655
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl oxaziridine-2-carboxylate
CID 87264596
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 70980192
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 4,4-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 166543205
tert-butyl spiro[6-oxa-3-azabicyclo[3.1.0]hexane-2,1'-cyclobutane]-3-carboxylate
CID 130676124
tert-butyl 2,2-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71607196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate (CID 118897864) is tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Br)=NO2)C1(C)C.
What is the InChIKey of tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate?
The InChIKey is UGMPDUIZIHGITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3/c1-10(2,3)17-9(16)15-7-12(11(15,4)5)6-8(13)14-18-12/h6-7H2,1-5H3.
What are the key properties of tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate?
tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate has a molecular weight of 319.20 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-3,3-dimethyl-5-oxa-2,6-diazaspiro[3.4]oct-6-ene-2-carboxylate is sourced from PubChem (CID 118897864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).