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

C20H32BN3O4 — CID 176583084

IUPACtert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)NC1
InChIInChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-11-10-16(23-13-24)15-9-8-14(12-22-15)21-27-19(4,5)20(6,7)28-21/h8-9,12,16,23H,10-11,13H2,1-7H3
InChIKeyYWWNGSBNCBUGSO-UHFFFAOYSA-N
MW389.31 g/mol
LogP2.61
Rot. Bonds2

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

tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate (PubChem CID 176583084) has the molecular formula C20H32BN3O4 and a molecular weight of 389.31 g/mol. Its IUPAC name is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate
PubChem CID176583084
Molecular FormulaC20H32BN3O4
Molecular Weight389.31 g/mol
Exact Mass389.25
IUPAC Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)NC1
InChIInChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-11-10-16(23-13-24)15-9-8-14(12-22-15)21-27-19(4,5)20(6,7)28-21/h8-9,12,16,23H,10-11,13H2,1-7H3
InChIKeyYWWNGSBNCBUGSO-UHFFFAOYSA-N
XLogP2.61
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 172644826
tert-butyl (3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidine-1-carboxylate
CID 71629514
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705
tert-butyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 156674762
2-piperidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 76848408
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-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 159641063
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
tert-butyl 4-[2-[(dimethylamino)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166094743
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate (CID 176583084) is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)NC1.
What is the InChIKey of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate?
The InChIKey is YWWNGSBNCBUGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-11-10-16(23-13-24)15-9-8-14(12-22-15)21-27-19(4,5)20(6,7)28-21/h8-9,12,16,23H,10-11,13H2,1-7H3.
What are the key properties of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate?
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate has a molecular weight of 389.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 176583084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).