tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate

C19H31BFN3O4 — CID 86729212

IUPACtert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCF)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C19H31BFN3O4/c1-16(2,3)26-15(25)23-12-19(13-23,8-9-21)24-11-14(10-22-24)20-27-17(4,5)18(6,7)28-20/h10-11H,8-9,12-13H2,1-7H3
InChIKeyJJPPZJMIVPHWGU-UHFFFAOYSA-N
MW395.28 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 86729212) has the molecular formula C19H31BFN3O4 and a molecular weight of 395.28 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID86729212
Molecular FormulaC19H31BFN3O4
Molecular Weight395.28 g/mol
Exact Mass395.24
IUPAC Nametert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCF)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C19H31BFN3O4/c1-16(2,3)26-15(25)23-12-19(13-23,8-9-21)24-11-14(10-22-24)20-27-17(4,5)18(6,7)28-20/h10-11H,8-9,12-13H2,1-7H3
InChIKeyJJPPZJMIVPHWGU-UHFFFAOYSA-N
XLogP2.49
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate (CID 86729212) is tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCF)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is JJPPZJMIVPHWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BFN3O4/c1-16(2,3)26-15(25)23-12-19(13-23,8-9-21)24-11-14(10-22-24)20-27-17(4,5)18(6,7)28-20/h10-11H,8-9,12-13H2,1-7H3.
What are the key properties of tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 395.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoroethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 86729212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).