tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

C20H30BN3O5 — CID 171482295

IUPACtert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)n2)C(=O)C1
InChIInChI=1S/C20H30BN3O5/c1-18(2,3)27-17(26)23-11-12-24(16(25)13-23)15-10-8-9-14(22-15)21-28-19(4,5)20(6,7)29-21/h8-10H,11-13H2,1-7H3
InChIKeyJMLLWKKMLICRMN-UHFFFAOYSA-N
MW403.29 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 171482295) has the molecular formula C20H30BN3O5 and a molecular weight of 403.29 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID171482295
Molecular FormulaC20H30BN3O5
Molecular Weight403.29 g/mol
Exact Mass403.23
IUPAC Nametert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)n2)C(=O)C1
InChIInChI=1S/C20H30BN3O5/c1-18(2,3)27-17(26)23-11-12-24(16(25)13-23)15-10-8-9-14(22-15)21-28-19(4,5)20(6,7)29-21/h8-10H,11-13H2,1-7H3
InChIKeyJMLLWKKMLICRMN-UHFFFAOYSA-N
XLogP1.96
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-imidazo[1,2-a]pyridin-2-yl-3-oxopiperazine-1-carboxylate
CID 162624837
tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 67112342
tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
CID 18009110
tert-butyl 5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 138110424
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 154791970
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863847
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-2-yl]piperidine-1-carboxylate
CID 102306514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 171482295) is tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)n2)C(=O)C1.
What is the InChIKey of tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JMLLWKKMLICRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN3O5/c1-18(2,3)27-17(26)23-11-12-24(16(25)13-23)15-10-8-9-14(22-15)21-28-19(4,5)20(6,7)29-21/h8-10H,11-13H2,1-7H3.
What are the key properties of tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 403.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 171482295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).