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

C19H28BClN2O5 — CID 122200799

IUPACtert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ncc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1
InChIInChI=1S/C19H28BClN2O5/c1-17(2,3)26-16(24)23-10-13(11-23)25-15-14(21)8-12(9-22-15)20-27-18(4,5)19(6,7)28-20/h8-9,13H,10-11H2,1-7H3
InChIKeyZAFWAZDVGZMFDB-UHFFFAOYSA-N
MW410.71 g/mol
LogP3.03
Rot. Bonds3

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

tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate (PubChem CID 122200799) has the molecular formula C19H28BClN2O5 and a molecular weight of 410.71 g/mol. Its IUPAC name is tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
PubChem CID122200799
Molecular FormulaC19H28BClN2O5
Molecular Weight410.71 g/mol
Exact Mass410.18
IUPAC Nametert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ncc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1
InChIInChI=1S/C19H28BClN2O5/c1-17(2,3)26-16(24)23-10-13(11-23)25-15-14(21)8-12(9-22-15)20-27-18(4,5)19(6,7)28-20/h8-9,13H,10-11H2,1-7H3
InChIKeyZAFWAZDVGZMFDB-UHFFFAOYSA-N
XLogP3.03
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.71
LogP ≤ 53.03
H-Bond Donors ≤ 50
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-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898
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 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
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 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
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl (3S)-3-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 176731154
tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 71646934
tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 66917501
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfinylazetidine-1-carboxylate
CID 90400585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate (CID 122200799) is tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ncc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
The InChIKey is ZAFWAZDVGZMFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BClN2O5/c1-17(2,3)26-16(24)23-10-13(11-23)25-15-14(21)8-12(9-22-15)20-27-18(4,5)19(6,7)28-20/h8-9,13H,10-11H2,1-7H3.
What are the key properties of tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate has a molecular weight of 410.71 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 122200799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).