tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate

C16H28BNO4 — CID 155977752

IUPACtert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C16H28BNO4/c1-13(2,3)20-12(19)18-9-16(10-18)8-11(16)17-21-14(4,5)15(6,7)22-17/h11H,8-10H2,1-7H3
InChIKeyFYEQNUOTJZNTEV-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate

tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate (PubChem CID 155977752) has the molecular formula C16H28BNO4 and a molecular weight of 309.22 g/mol. Its IUPAC name is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate
PubChem CID155977752
Molecular FormulaC16H28BNO4
Molecular Weight309.22 g/mol
Exact Mass309.21
IUPAC Nametert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C16H28BNO4/c1-13(2,3)20-12(19)18-9-16(10-18)8-11(16)17-21-14(4,5)15(6,7)22-17/h11H,8-10H2,1-7H3
InChIKeyFYEQNUOTJZNTEV-UHFFFAOYSA-N
XLogP3.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 163339374
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate
CID 155894112
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 71700020
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazine-1-carboxylate
CID 170992054
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid
CID 167739351
tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate
CID 175662928
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 77134547
tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071
tert-butyl (2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 124704464
tert-butyl (1S,5R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71135953
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 147232508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate?
The IUPAC name of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate (CID 155977752) is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate?
The canonical SMILES for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate?
The InChIKey is FYEQNUOTJZNTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO4/c1-13(2,3)20-12(19)18-9-16(10-18)8-11(16)17-21-14(4,5)15(6,7)22-17/h11H,8-10H2,1-7H3.
What are the key properties of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate?
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate has a molecular weight of 309.22 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate is sourced from PubChem (CID 155977752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).