tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C15H23BN2O6 — CID 146682023

IUPACtert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCN1CC(=O)OB(C23CC2CCN3C(=O)OC(C)(C)C)OC(=O)C1
InChIInChI=1S/C15H23BN2O6/c1-14(2,3)22-13(21)18-6-5-10-7-15(10,18)16-23-11(19)8-17(4)9-12(20)24-16/h10H,5-9H2,1-4H3
InChIKeyGBEPPOQMZGBXEM-UHFFFAOYSA-N
MW338.17 g/mol
LogP0.45
Rot. Bonds1

About tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 146682023) has the molecular formula C15H23BN2O6 and a molecular weight of 338.17 g/mol. Its IUPAC name is tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID146682023
Molecular FormulaC15H23BN2O6
Molecular Weight338.17 g/mol
Exact Mass338.16
IUPAC Nametert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCN1CC(=O)OB(C23CC2CCN3C(=O)OC(C)(C)C)OC(=O)C1
InChIInChI=1S/C15H23BN2O6/c1-14(2,3)22-13(21)18-6-5-10-7-15(10,18)16-23-11(19)8-17(4)9-12(20)24-16/h10H,5-9H2,1-4H3
InChIKeyGBEPPOQMZGBXEM-UHFFFAOYSA-N
XLogP0.45
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

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CID 102599076
4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.5]octane-7-carboxylate
CID 170992407
tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 71739133
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CID 171991625
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tert-butyl 6-amino-1-azaspiro[3.4]octane-1-carboxylate
CID 138112241
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1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate
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tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate
CID 146598131
tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 146682023) is tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is CN1CC(=O)OB(C23CC2CCN3C(=O)OC(C)(C)C)OC(=O)C1.
What is the InChIKey of tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GBEPPOQMZGBXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O6/c1-14(2,3)22-13(21)18-6-5-10-7-15(10,18)16-23-11(19)8-17(4)9-12(20)24-16/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 338.17 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 146682023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).