tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate

C22H34BNO4 — CID 138963792

IUPACtert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCc2ccccc2)(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C22H34BNO4/c1-19(2,3)26-18(25)24-15-22(16-24,14-13-17-11-9-8-10-12-17)23-27-20(4,5)21(6,7)28-23/h8-12H,13-16H2,1-7H3
InChIKeyJPDOQKHPIAAMJP-UHFFFAOYSA-N
MW387.33 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate

tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate (PubChem CID 138963792) has the molecular formula C22H34BNO4 and a molecular weight of 387.33 g/mol. Its IUPAC name is tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate
PubChem CID138963792
Molecular FormulaC22H34BNO4
Molecular Weight387.33 g/mol
Exact Mass387.26
IUPAC Nametert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCc2ccccc2)(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C22H34BNO4/c1-19(2,3)26-18(25)24-15-22(16-24,14-13-17-11-9-8-10-12-17)23-27-20(4,5)21(6,7)28-23/h8-12H,13-16H2,1-7H3
InChIKeyJPDOQKHPIAAMJP-UHFFFAOYSA-N
XLogP4.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 3-phenylazetidine-1-carboxylate
CID 15856657
tert-butyl N-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 20806728
tert-butyl N-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 57366770
3-(3-(Tert-butoxycarbonylamino)propyl)phenylboronic acid pinacol ester
CID 59268472
tert-butyl N-{2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 67000000
Tert-butyl 2-methyl-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propylcarbamate
CID 67450745
Tert-butyl1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68164790
tert-Butyl 4-fluoro-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 89735167
Tert-butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)azetidine-1-carboxylate
CID 90202778
Carbamic acid, N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]-, 1,1-dimethylethyl ester
CID 123797854
1-Boc-3-Phenyl-pyrrolidine
CID 11230388
tert-Butyl 3-(4-fluorophenyl)azetidine-1-carboxylate
CID 129972329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate (CID 138963792) is tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCc2ccccc2)(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate?
The InChIKey is JPDOQKHPIAAMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO4/c1-19(2,3)26-18(25)24-15-22(16-24,14-13-17-11-9-8-10-12-17)23-27-20(4,5)21(6,7)28-23/h8-12H,13-16H2,1-7H3.
What are the key properties of tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate?
tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate has a molecular weight of 387.33 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 138963792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).