tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

C17H30BNO4 — CID 163339374

IUPACtert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C17H30BNO4/c1-14(2,3)21-13(20)19-9-8-17(11-19)10-12(17)18-22-15(4,5)16(6,7)23-18/h12H,8-11H2,1-7H3/t12-,17+/m0/s1
InChIKeyAEWLDVYVYUOKQX-YVEFUNNKSA-N
MW323.24 g/mol
LogP3.48
Rot. Bonds1

About tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 163339374) has the molecular formula C17H30BNO4 and a molecular weight of 323.24 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID163339374
Molecular FormulaC17H30BNO4
Molecular Weight323.24 g/mol
Exact Mass323.23
IUPAC Nametert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C17H30BNO4/c1-14(2,3)21-13(20)19-9-8-17(11-19)10-12(17)18-22-15(4,5)16(6,7)23-18/h12H,8-11H2,1-7H3/t12-,17+/m0/s1
InChIKeyAEWLDVYVYUOKQX-YVEFUNNKSA-N
XLogP3.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.48
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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]octane-2-carboxylate
CID 155894112
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
tert-butyl (5S,9S)-9-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 124555987
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-3-carboxylic acid
CID 129317695
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 71700020
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 6-hydroxy-2-azaspiro[4.5]decane-2-carboxylate
CID 135395733
tert-butyl 2-(3-oxobutyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 84711913
tert-butyl 10-amino-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 82380603
tert-butyl 2-(2-aminopropyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 84708274
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of 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) is tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]2B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is AEWLDVYVYUOKQX-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H30BNO4/c1-14(2,3)21-13(20)19-9-8-17(11-19)10-12(17)18-22-15(4,5)16(6,7)23-18/h12H,8-11H2,1-7H3/t12-,17+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 323.24 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 163339374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).