tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate

C18H32BNO4 — CID 155894112

IUPACtert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(B3OC(C)(C)C(C)(C)O3)C2)C1
InChIInChI=1S/C18H32BNO4/c1-15(2,3)22-14(21)20-11-18(12-20)9-8-13(10-18)19-23-16(4,5)17(6,7)24-19/h13H,8-12H2,1-7H3
InChIKeyDXKWLQSBVBKFOF-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 155894112) has the molecular formula C18H32BNO4 and a molecular weight of 337.27 g/mol. Its IUPAC name is tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID155894112
Molecular FormulaC18H32BNO4
Molecular Weight337.27 g/mol
Exact Mass337.24
IUPAC Nametert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(B3OC(C)(C)C(C)(C)O3)C2)C1
InChIInChI=1S/C18H32BNO4/c1-15(2,3)22-14(21)20-11-18(12-20)9-8-13(10-18)19-23-16(4,5)17(6,7)24-19/h13H,8-12H2,1-7H3
InChIKeyDXKWLQSBVBKFOF-UHFFFAOYSA-N
XLogP3.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.87
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 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 155977752
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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 71700020
tert-butyl (7S)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 167108536
tert-butyl (6R,7R)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170617037
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 7-methoxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 144515725
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209
(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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]oct-6-ene-2-carboxylate
CID 147718211
tert-butyl 7-(4-methoxycyclohexyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 176982512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate (CID 155894112) is tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC(B3OC(C)(C)C(C)(C)O3)C2)C1.
What is the InChIKey of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is DXKWLQSBVBKFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32BNO4/c1-15(2,3)22-14(21)20-11-18(12-20)9-8-13(10-18)19-23-16(4,5)17(6,7)24-19/h13H,8-12H2,1-7H3.
What are the key properties of tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 337.27 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 155894112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).