tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate

C18H30BNO4 — CID 175662928

IUPACtert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CB2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H30BNO4/c1-16(2,3)22-15(21)20-12-9-14(10-13-20)8-11-19-23-17(4,5)18(6,7)24-19/h14H,9-10,12-13H2,1-7H3
InChIKeyQBPJGVNONOWWGP-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.27
Rot. Bonds

About tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate (PubChem CID 175662928) has the molecular formula C18H30BNO4 and a molecular weight of 335.25 g/mol. Its IUPAC name is tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate
PubChem CID175662928
Molecular FormulaC18H30BNO4
Molecular Weight335.25 g/mol
Exact Mass335.23
IUPAC Nametert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CB2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C18H30BNO4/c1-16(2,3)22-15(21)20-12-9-14(10-13-20)8-11-19-23-17(4,5)18(6,7)24-19/h14H,9-10,12-13H2,1-7H3
InChIKeyQBPJGVNONOWWGP-UHFFFAOYSA-N
XLogP3.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
CID 11572376
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazine-1-carboxylate
CID 170992054
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 71700020
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 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate
CID 170903383
tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidine-1-carboxylate
CID 123586095
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 1-ethynyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 135394217
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 (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 (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate (CID 175662928) is tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#CB2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate?
The InChIKey is QBPJGVNONOWWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BNO4/c1-16(2,3)22-15(21)20-12-9-14(10-13-20)8-11-19-23-17(4,5)18(6,7)24-19/h14H,9-10,12-13H2,1-7H3.
What are the key properties of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate has a molecular weight of 335.25 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 175662928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).